Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.2,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1100,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1100,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459579
Epoch 2
Validation prc-auc = 0.478557
Epoch 3
Validation prc-auc = 0.460894
Epoch 4
Loss = 9.2758e-01, PNorm = 33.2250, GNorm = 10.7310, lr_0 = 6.5000e-04
Validation prc-auc = 0.460433
Epoch 5
Validation prc-auc = 0.484285
Epoch 6
Validation prc-auc = 0.460797
Epoch 7
Validation prc-auc = 0.458024
Epoch 8
Validation prc-auc = 0.522428
Epoch 9
Loss = 7.7400e-01, PNorm = 33.2680, GNorm = 13.6139, lr_0 = 9.9743e-04
Validation prc-auc = 0.436791
Epoch 10
Validation prc-auc = 0.455958
Epoch 11
Validation prc-auc = 0.502001
Epoch 12
Validation prc-auc = 0.515124
Epoch 13
Validation prc-auc = 0.459456
Epoch 14
Loss = 7.7105e-01, PNorm = 33.3409, GNorm = 7.8564, lr_0 = 9.8890e-04
Validation prc-auc = 0.460611
Epoch 15
Validation prc-auc = 0.498006
Epoch 16
Validation prc-auc = 0.495024
Epoch 17
Validation prc-auc = 0.312882
Epoch 18
Validation prc-auc = 0.448068
Epoch 19
Loss = 6.2674e-01, PNorm = 33.4200, GNorm = 2.3877, lr_0 = 9.8045e-04
Validation prc-auc = 0.520481
Epoch 20
Validation prc-auc = 0.476786
Epoch 21
Validation prc-auc = 0.454052
Epoch 22
Validation prc-auc = 0.447318
Epoch 23
Validation prc-auc = 0.260003
Epoch 24
Loss = 6.8170e-01, PNorm = 33.4996, GNorm = 6.1826, lr_0 = 9.7207e-04
Validation prc-auc = 0.326029
Epoch 25
Validation prc-auc = 0.303704
Epoch 26
Validation prc-auc = 0.312648
Epoch 27
Validation prc-auc = 0.444306
Epoch 28
Validation prc-auc = 0.466108
Epoch 29
Loss = 5.6455e-01, PNorm = 33.6200, GNorm = 1.8745, lr_0 = 9.6376e-04
Validation prc-auc = 0.447647
Epoch 30
Validation prc-auc = 0.450100
Epoch 31
Validation prc-auc = 0.489365
Epoch 32
Validation prc-auc = 0.458582
Epoch 33
Validation prc-auc = 0.450441
Epoch 34
Loss = 6.5922e-01, PNorm = 33.7060, GNorm = 7.4300, lr_0 = 9.5552e-04
Validation prc-auc = 0.449041
Epoch 35
Validation prc-auc = 0.480459
Epoch 36
Validation prc-auc = 0.371639
Epoch 37
Validation prc-auc = 0.309576
Epoch 38
Validation prc-auc = 0.303047
Epoch 39
Loss = 6.1520e-01, PNorm = 33.7823, GNorm = 2.1906, lr_0 = 9.4735e-04
Validation prc-auc = 0.332845
Epoch 40
Validation prc-auc = 0.361665
Epoch 41
Validation prc-auc = 0.420978
Epoch 42
Validation prc-auc = 0.431098
Epoch 43
Validation prc-auc = 0.418221
Epoch 44
Loss = 5.8244e-01, PNorm = 33.8667, GNorm = 3.5792, lr_0 = 9.3925e-04
Validation prc-auc = 0.352011
Epoch 45
Validation prc-auc = 0.354967
Epoch 46
Validation prc-auc = 0.343924
Epoch 47
Validation prc-auc = 0.366127
Epoch 48
Validation prc-auc = 0.382785
Epoch 49
Loss = 5.5523e-01, PNorm = 33.9333, GNorm = 1.9433, lr_0 = 9.3122e-04
Validation prc-auc = 0.408247
Epoch 50
Validation prc-auc = 0.385638
Epoch 51
Validation prc-auc = 0.313221
Epoch 52
Validation prc-auc = 0.320353
Epoch 53
Validation prc-auc = 0.315567
Epoch 54
Loss = 5.5711e-01, PNorm = 34.0011, GNorm = 1.5116, lr_0 = 9.2326e-04
Validation prc-auc = 0.328462
Epoch 55
Validation prc-auc = 0.305967
Epoch 56
Validation prc-auc = 0.298879
Epoch 57
Validation prc-auc = 0.298727
Epoch 58
Validation prc-auc = 0.308071
Epoch 59
Loss = 5.4221e-01, PNorm = 34.1182, GNorm = 2.0469, lr_0 = 9.1537e-04
Validation prc-auc = 0.308757
Epoch 60
Validation prc-auc = 0.375447
Epoch 61
Validation prc-auc = 0.401333
Epoch 62
Validation prc-auc = 0.446720
Epoch 63
Validation prc-auc = 0.453627
Epoch 64
Loss = 4.9008e-01, PNorm = 34.2223, GNorm = 1.7405, lr_0 = 9.0754e-04
Validation prc-auc = 0.480878
Epoch 65
Validation prc-auc = 0.475912
Epoch 66
Validation prc-auc = 0.369892
Epoch 67
Validation prc-auc = 0.290379
Epoch 68
Validation prc-auc = 0.294081
Epoch 69
Loss = 5.6852e-01, PNorm = 34.3082, GNorm = 3.3749, lr_0 = 8.9978e-04
Validation prc-auc = 0.319100
Epoch 70
Validation prc-auc = 0.326601
Epoch 71
Validation prc-auc = 0.315592
Epoch 72
Validation prc-auc = 0.317845
Epoch 73
Validation prc-auc = 0.268793
Epoch 74
Loss = 5.7020e-01, PNorm = 34.4609, GNorm = 1.6558, lr_0 = 8.9209e-04
Validation prc-auc = 0.266146
Epoch 75
Validation prc-auc = 0.276537
Epoch 76
Validation prc-auc = 0.291556
Epoch 77
Validation prc-auc = 0.321313
Epoch 78
Validation prc-auc = 0.311849
Epoch 79
Loss = 5.8746e-01, PNorm = 34.5760, GNorm = 2.1597, lr_0 = 8.8447e-04
Validation prc-auc = 0.309751
Epoch 80
Validation prc-auc = 0.316771
Epoch 81
Validation prc-auc = 0.326910
Epoch 82
Validation prc-auc = 0.311965
Epoch 83
Validation prc-auc = 0.311602
Epoch 84
Loss = 6.1103e-01, PNorm = 34.6443, GNorm = 1.5198, lr_0 = 8.7691e-04
Validation prc-auc = 0.294782
Epoch 85
Validation prc-auc = 0.280647
Epoch 86
Validation prc-auc = 0.305568
Epoch 87
Validation prc-auc = 0.331300
Epoch 88
Validation prc-auc = 0.385079
Epoch 89
Loss = 5.4795e-01, PNorm = 34.7122, GNorm = 2.0176, lr_0 = 8.6941e-04
Validation prc-auc = 0.312738
Epoch 90
Validation prc-auc = 0.299684
Epoch 91
Validation prc-auc = 0.301468
Epoch 92
Validation prc-auc = 0.320366
Epoch 93
Validation prc-auc = 0.271381
Epoch 94
Loss = 5.6674e-01, PNorm = 34.7947, GNorm = 1.6066, lr_0 = 8.6198e-04
Validation prc-auc = 0.247470
Epoch 95
Validation prc-auc = 0.241917
Epoch 96
Validation prc-auc = 0.254455
Epoch 97
Validation prc-auc = 0.246304
Epoch 98
Validation prc-auc = 0.296920
Epoch 99
Loss = 5.2998e-01, PNorm = 34.9156, GNorm = 1.4819, lr_0 = 8.5461e-04
Validation prc-auc = 0.324137
Epoch 100
Validation prc-auc = 0.383922
Epoch 101
Validation prc-auc = 0.431371
Epoch 102
Validation prc-auc = 0.329929
Epoch 103
Validation prc-auc = 0.311378
Epoch 104
Loss = 5.4794e-01, PNorm = 35.0153, GNorm = 1.7468, lr_0 = 8.4730e-04
Validation prc-auc = 0.258465
Epoch 105
Validation prc-auc = 0.252017
Epoch 106
Validation prc-auc = 0.209194
Epoch 107
Validation prc-auc = 0.259634
Epoch 108
Validation prc-auc = 0.297493
Epoch 109
Loss = 5.5375e-01, PNorm = 35.1432, GNorm = 2.8462, lr_0 = 8.4006e-04
Validation prc-auc = 0.332343
Epoch 110
Validation prc-auc = 0.317677
Epoch 111
Validation prc-auc = 0.325409
Epoch 112
Validation prc-auc = 0.330303
Epoch 113
Validation prc-auc = 0.329603
Epoch 114
Loss = 5.3808e-01, PNorm = 35.2475, GNorm = 2.1421, lr_0 = 8.3288e-04
Validation prc-auc = 0.268669
Epoch 115
Validation prc-auc = 0.269471
Epoch 116
Validation prc-auc = 0.247209
Epoch 117
Validation prc-auc = 0.290249
Epoch 118
Validation prc-auc = 0.329623
Epoch 119
Loss = 4.7657e-01, PNorm = 35.3660, GNorm = 1.9463, lr_0 = 8.2576e-04
Validation prc-auc = 0.368958
Epoch 120
Validation prc-auc = 0.328639
Epoch 121
Validation prc-auc = 0.317823
Epoch 122
Validation prc-auc = 0.349904
Epoch 123
Validation prc-auc = 0.347625
Epoch 124
Loss = 5.9017e-01, PNorm = 35.4639, GNorm = 1.8829, lr_0 = 8.1870e-04
Validation prc-auc = 0.254841
Epoch 125
Validation prc-auc = 0.241880
Epoch 126
Validation prc-auc = 0.250580
Epoch 127
Validation prc-auc = 0.281164
Epoch 128
Validation prc-auc = 0.299386
Epoch 129
Loss = 4.9999e-01, PNorm = 35.5831, GNorm = 4.7056, lr_0 = 8.1170e-04
Validation prc-auc = 0.315826
Epoch 130
Validation prc-auc = 0.313467
Epoch 131
Validation prc-auc = 0.318046
Epoch 132
Validation prc-auc = 0.358484
Epoch 133
Validation prc-auc = 0.370387
Epoch 134
Loss = 5.3738e-01, PNorm = 35.6711, GNorm = 1.2921, lr_0 = 8.0476e-04
Validation prc-auc = 0.328954
Epoch 135
Validation prc-auc = 0.287312
Epoch 136
Validation prc-auc = 0.254338
Epoch 137
Validation prc-auc = 0.284273
Epoch 138
Validation prc-auc = 0.332408
Epoch 139
Loss = 5.2410e-01, PNorm = 35.7391, GNorm = 1.4550, lr_0 = 7.9788e-04
Validation prc-auc = 0.325057
Epoch 140
Validation prc-auc = 0.315848
Epoch 141
Validation prc-auc = 0.313370
Epoch 142
Validation prc-auc = 0.301915
Epoch 143
Validation prc-auc = 0.279347
Epoch 144
Loss = 5.1594e-01, PNorm = 35.8297, GNorm = 1.2804, lr_0 = 7.9106e-04
Validation prc-auc = 0.250745
Epoch 145
Validation prc-auc = 0.250745
Epoch 146
Validation prc-auc = 0.261668
Epoch 147
Validation prc-auc = 0.263798
Epoch 148
Validation prc-auc = 0.301474
Epoch 149
Loss = 5.0957e-01, PNorm = 35.9631, GNorm = 1.8710, lr_0 = 7.8430e-04
Validation prc-auc = 0.325675
Epoch 150
Validation prc-auc = 0.294308
Epoch 151
Validation prc-auc = 0.264008
Epoch 152
Validation prc-auc = 0.257535
Epoch 153
Validation prc-auc = 0.265376
Epoch 154
Loss = 5.1875e-01, PNorm = 36.0815, GNorm = 1.1944, lr_0 = 7.7759e-04
Validation prc-auc = 0.265702
Epoch 155
Validation prc-auc = 0.255144
Epoch 156
Validation prc-auc = 0.251415
Epoch 157
Validation prc-auc = 0.273412
Epoch 158
Validation prc-auc = 0.326301
Epoch 159
Loss = 5.1069e-01, PNorm = 36.2031, GNorm = 1.6204, lr_0 = 7.7095e-04
Validation prc-auc = 0.329733
Epoch 160
Validation prc-auc = 0.352243
Epoch 161
Validation prc-auc = 0.350516
Epoch 162
Validation prc-auc = 0.331023
Epoch 163
Validation prc-auc = 0.325573
Epoch 164
Loss = 5.6566e-01, PNorm = 36.2760, GNorm = 1.1066, lr_0 = 7.6436e-04
Validation prc-auc = 0.206903
Epoch 165
Validation prc-auc = 0.109392
Epoch 166
Validation prc-auc = 0.166994
Epoch 167
Validation prc-auc = 0.253876
Epoch 168
Validation prc-auc = 0.347227
Epoch 169
Loss = 5.0897e-01, PNorm = 36.4440, GNorm = 1.2664, lr_0 = 7.5782e-04
Validation prc-auc = 0.345763
Epoch 170
Validation prc-auc = 0.339711
Epoch 171
Validation prc-auc = 0.326344
Epoch 172
Validation prc-auc = 0.326170
Epoch 173
Validation prc-auc = 0.284896
Epoch 174
Loss = 5.4427e-01, PNorm = 36.5732, GNorm = 1.5687, lr_0 = 7.5134e-04
Validation prc-auc = 0.188852
Epoch 175
Validation prc-auc = 0.177074
Epoch 176
Validation prc-auc = 0.263462
Epoch 177
Validation prc-auc = 0.284094
Epoch 178
Validation prc-auc = 0.317618
Epoch 179
Loss = 5.6945e-01, PNorm = 36.7197, GNorm = 1.3045, lr_0 = 7.4492e-04
Validation prc-auc = 0.323637
Epoch 180
Validation prc-auc = 0.325669
Epoch 181
Validation prc-auc = 0.335278
Epoch 182
Validation prc-auc = 0.337110
Epoch 183
Validation prc-auc = 0.288884
Epoch 184
Loss = 4.9892e-01, PNorm = 36.8317, GNorm = 1.4457, lr_0 = 7.3855e-04
Validation prc-auc = 0.273011
Epoch 185
Validation prc-auc = 0.270025
Epoch 186
Validation prc-auc = 0.269862
Epoch 187
Validation prc-auc = 0.264023
Epoch 188
Validation prc-auc = 0.287019
Epoch 189
Loss = 5.4390e-01, PNorm = 36.9495, GNorm = 1.1475, lr_0 = 7.3224e-04
Validation prc-auc = 0.294271
Epoch 190
Validation prc-auc = 0.284536
Epoch 191
Validation prc-auc = 0.269124
Epoch 192
Validation prc-auc = 0.259950
Epoch 193
Validation prc-auc = 0.279132
Epoch 194
Loss = 5.6055e-01, PNorm = 37.0468, GNorm = 1.6871, lr_0 = 7.2598e-04
Validation prc-auc = 0.276714
Epoch 195
Validation prc-auc = 0.261677
Epoch 196
Validation prc-auc = 0.251777
Epoch 197
Validation prc-auc = 0.264689
Epoch 198
Validation prc-auc = 0.272957
Epoch 199
Loss = 5.3704e-01, PNorm = 37.1574, GNorm = 1.0504, lr_0 = 7.1977e-04
Validation prc-auc = 0.294341
Epoch 200
Validation prc-auc = 0.314879
Epoch 201
Validation prc-auc = 0.322070
Epoch 202
Validation prc-auc = 0.318148
Epoch 203
Validation prc-auc = 0.286512
Epoch 204
Loss = 5.1313e-01, PNorm = 37.2631, GNorm = 2.2704, lr_0 = 7.1362e-04
Validation prc-auc = 0.291726
Epoch 205
Validation prc-auc = 0.317199
Epoch 206
Validation prc-auc = 0.339857
Epoch 207
Validation prc-auc = 0.332148
Epoch 208
Validation prc-auc = 0.331537
Epoch 209
Loss = 4.9753e-01, PNorm = 37.3403, GNorm = 1.4364, lr_0 = 7.0752e-04
Validation prc-auc = 0.323528
Epoch 210
Validation prc-auc = 0.318378
Epoch 211
Validation prc-auc = 0.274270
Epoch 212
Validation prc-auc = 0.181704
Epoch 213
Validation prc-auc = 0.156334
Epoch 214
Loss = 5.5476e-01, PNorm = 37.4367, GNorm = 2.3359, lr_0 = 7.0147e-04
Validation prc-auc = 0.257629
Epoch 215
Validation prc-auc = 0.262845
Epoch 216
Validation prc-auc = 0.328595
Epoch 217
Validation prc-auc = 0.318201
Epoch 218
Validation prc-auc = 0.317398
Epoch 219
Loss = 5.5562e-01, PNorm = 37.5909, GNorm = 1.3773, lr_0 = 6.9548e-04
Validation prc-auc = 0.346751
Epoch 220
Validation prc-auc = 0.348939
Epoch 221
Validation prc-auc = 0.276734
Epoch 222
Validation prc-auc = 0.251922
Epoch 223
Validation prc-auc = 0.260006
Epoch 224
Loss = 5.8033e-01, PNorm = 37.6912, GNorm = 1.3594, lr_0 = 6.8953e-04
Validation prc-auc = 0.177316
Epoch 225
Validation prc-auc = 0.187169
Epoch 226
Validation prc-auc = 0.260401
Epoch 227
Validation prc-auc = 0.254759
Epoch 228
Validation prc-auc = 0.295505
Epoch 229
Loss = 5.7533e-01, PNorm = 37.8245, GNorm = 2.4683, lr_0 = 6.8364e-04
Validation prc-auc = 0.328886
Epoch 230
Validation prc-auc = 0.346520
Epoch 231
Validation prc-auc = 0.327051
Epoch 232
Validation prc-auc = 0.303788
Epoch 233
Validation prc-auc = 0.316627
Epoch 234
Loss = 5.3101e-01, PNorm = 37.9303, GNorm = 3.0391, lr_0 = 6.7779e-04
Validation prc-auc = 0.322773
Epoch 235
Validation prc-auc = 0.342764
Epoch 236
Validation prc-auc = 0.351103
Epoch 237
Validation prc-auc = 0.340769
Epoch 238
Validation prc-auc = 0.323778
Epoch 239
Loss = 5.0688e-01, PNorm = 38.0082, GNorm = 1.5878, lr_0 = 6.7200e-04
Validation prc-auc = 0.316215
Epoch 240
Validation prc-auc = 0.317158
Epoch 241
Validation prc-auc = 0.307657
Epoch 242
Validation prc-auc = 0.296687
Epoch 243
Validation prc-auc = 0.287668
Epoch 244
Loss = 5.1788e-01, PNorm = 38.0856, GNorm = 1.5063, lr_0 = 6.6625e-04
Validation prc-auc = 0.279446
Epoch 245
Validation prc-auc = 0.266810
Epoch 246
Validation prc-auc = 0.287592
Epoch 247
Validation prc-auc = 0.301871
Epoch 248
Validation prc-auc = 0.316022
Epoch 249
Loss = 5.0158e-01, PNorm = 38.1747, GNorm = 1.0857, lr_0 = 6.6056e-04
Validation prc-auc = 0.294339
Epoch 250
Validation prc-auc = 0.284192
Epoch 251
Validation prc-auc = 0.267968
Epoch 252
Validation prc-auc = 0.274375
Epoch 253
Validation prc-auc = 0.286414
Epoch 254
Loss = 5.2062e-01, PNorm = 38.2541, GNorm = 1.7148, lr_0 = 6.5491e-04
Validation prc-auc = 0.304411
Epoch 255
Validation prc-auc = 0.295642
Epoch 256
Validation prc-auc = 0.277149
Epoch 257
Validation prc-auc = 0.277047
Epoch 258
Validation prc-auc = 0.278461
Epoch 259
Loss = 4.9588e-01, PNorm = 38.3673, GNorm = 1.8067, lr_0 = 6.4931e-04
Validation prc-auc = 0.294286
Epoch 260
Validation prc-auc = 0.297853
Epoch 261
Validation prc-auc = 0.302395
Epoch 262
Validation prc-auc = 0.315286
Epoch 263
Validation prc-auc = 0.340964
Epoch 264
Loss = 6.0198e-01, PNorm = 38.4753, GNorm = 1.8865, lr_0 = 6.4376e-04
Validation prc-auc = 0.344212
Epoch 265
Validation prc-auc = 0.316620
Epoch 266
Validation prc-auc = 0.289410
Epoch 267
Validation prc-auc = 0.267428
Epoch 268
Validation prc-auc = 0.261799
Epoch 269
Loss = 5.5191e-01, PNorm = 38.5611, GNorm = 1.4316, lr_0 = 6.3826e-04
Validation prc-auc = 0.271017
Epoch 270
Validation prc-auc = 0.306868
Epoch 271
Validation prc-auc = 0.330176
Epoch 272
Validation prc-auc = 0.328154
Epoch 273
Validation prc-auc = 0.328175
Epoch 274
Loss = 5.0167e-01, PNorm = 38.6474, GNorm = 1.4352, lr_0 = 6.3280e-04
Validation prc-auc = 0.345490
Epoch 275
Validation prc-auc = 0.350703
Epoch 276
Validation prc-auc = 0.341369
Epoch 277
Validation prc-auc = 0.327909
Epoch 278
Validation prc-auc = 0.331942
Epoch 279
Loss = 4.7643e-01, PNorm = 38.7152, GNorm = 1.1277, lr_0 = 6.2739e-04
Validation prc-auc = 0.308219
Epoch 280
Validation prc-auc = 0.286884
Epoch 281
Validation prc-auc = 0.286295
Epoch 282
Validation prc-auc = 0.275946
Epoch 283
Validation prc-auc = 0.283184
Epoch 284
Loss = 4.8876e-01, PNorm = 38.8181, GNorm = 1.4899, lr_0 = 6.2203e-04
Validation prc-auc = 0.297136
Epoch 285
Validation prc-auc = 0.297378
Epoch 286
Validation prc-auc = 0.308448
Epoch 287
Validation prc-auc = 0.292266
Epoch 288
Validation prc-auc = 0.308865
Epoch 289
Loss = 5.3120e-01, PNorm = 38.9331, GNorm = 1.4636, lr_0 = 6.1671e-04
Validation prc-auc = 0.300996
Epoch 290
Validation prc-auc = 0.309353
Epoch 291
Validation prc-auc = 0.312187
Epoch 292
Validation prc-auc = 0.326953
Epoch 293
Validation prc-auc = 0.321311
Epoch 294
Loss = 5.2311e-01, PNorm = 39.0460, GNorm = 1.0338, lr_0 = 6.1144e-04
Validation prc-auc = 0.297297
Epoch 295
Validation prc-auc = 0.285982
Epoch 296
Validation prc-auc = 0.285126
Epoch 297
Validation prc-auc = 0.286316
Epoch 298
Validation prc-auc = 0.311124
Epoch 299
Loss = 5.4209e-01, PNorm = 39.1539, GNorm = 1.8494, lr_0 = 6.0621e-04
Validation prc-auc = 0.308179
Model 0 best validation prc-auc = 0.522428 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.344576
Ensemble test prc-auc = 0.344576
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.460155
Epoch 2
Validation prc-auc = 0.454620
Epoch 3
Validation prc-auc = 0.461209
Epoch 4
Loss = 9.2124e-01, PNorm = 33.2276, GNorm = 13.3121, lr_0 = 6.5000e-04
Validation prc-auc = 0.461145
Epoch 5
Validation prc-auc = 0.522256
Epoch 6
Validation prc-auc = 0.461240
Epoch 7
Validation prc-auc = 0.460803
Epoch 8
Validation prc-auc = 0.506252
Epoch 9
Loss = 8.8146e-01, PNorm = 33.2678, GNorm = 15.1239, lr_0 = 9.9743e-04
Validation prc-auc = 0.478584
Epoch 10
Validation prc-auc = 0.473830
Epoch 11
Validation prc-auc = 0.495573
Epoch 12
Validation prc-auc = 0.473945
Epoch 13
Validation prc-auc = 0.359328
Epoch 14
Loss = 6.3729e-01, PNorm = 33.3284, GNorm = 3.0483, lr_0 = 9.8890e-04
Validation prc-auc = 0.381465
Epoch 15
Validation prc-auc = 0.469960
Epoch 16
Validation prc-auc = 0.467609
Epoch 17
Validation prc-auc = 0.477158
Epoch 18
Validation prc-auc = 0.216089
Epoch 19
Loss = 7.1446e-01, PNorm = 33.4085, GNorm = 2.1095, lr_0 = 9.8045e-04
Validation prc-auc = 0.443876
Epoch 20
Validation prc-auc = 0.452463
Epoch 21
Validation prc-auc = 0.472505
Epoch 22
Validation prc-auc = 0.477280
Epoch 23
Validation prc-auc = 0.465597
Epoch 24
Loss = 5.7409e-01, PNorm = 33.4892, GNorm = 2.7669, lr_0 = 9.7207e-04
Validation prc-auc = 0.471357
Epoch 25
Validation prc-auc = 0.414988
Epoch 26
Validation prc-auc = 0.321257
Epoch 27
Validation prc-auc = 0.227656
Epoch 28
Validation prc-auc = 0.273218
Epoch 29
Loss = 6.0422e-01, PNorm = 33.5785, GNorm = 3.8515, lr_0 = 9.6376e-04
Validation prc-auc = 0.309099
Epoch 30
Validation prc-auc = 0.456827
Epoch 31
Validation prc-auc = 0.475927
Epoch 32
Validation prc-auc = 0.455362
Epoch 33
Validation prc-auc = 0.471332
Epoch 34
Loss = 5.4289e-01, PNorm = 33.6838, GNorm = 2.5036, lr_0 = 9.5552e-04
Validation prc-auc = 0.456792
Epoch 35
Validation prc-auc = 0.462403
Epoch 36
Validation prc-auc = 0.483904
Epoch 37
Validation prc-auc = 0.462915
Epoch 38
Validation prc-auc = 0.432206
Epoch 39
Loss = 6.0838e-01, PNorm = 33.7434, GNorm = 2.8817, lr_0 = 9.4735e-04
Validation prc-auc = 0.290777
Epoch 40
Validation prc-auc = 0.276351
Epoch 41
Validation prc-auc = 0.267285
Epoch 42
Validation prc-auc = 0.281544
Epoch 43
Validation prc-auc = 0.298366
Epoch 44
Loss = 5.9561e-01, PNorm = 33.8287, GNorm = 2.0052, lr_0 = 9.3925e-04
Validation prc-auc = 0.374295
Epoch 45
Validation prc-auc = 0.439164
Epoch 46
Validation prc-auc = 0.474654
Epoch 47
Validation prc-auc = 0.464690
Epoch 48
Validation prc-auc = 0.322938
Epoch 49
Loss = 5.8801e-01, PNorm = 33.9029, GNorm = 1.7008, lr_0 = 9.3122e-04
Validation prc-auc = 0.305463
Epoch 50
Validation prc-auc = 0.287410
Epoch 51
Validation prc-auc = 0.265325
Epoch 52
Validation prc-auc = 0.261091
Epoch 53
Validation prc-auc = 0.259161
Epoch 54
Loss = 6.6421e-01, PNorm = 34.0007, GNorm = 2.1831, lr_0 = 9.2326e-04
Validation prc-auc = 0.276811
Epoch 55
Validation prc-auc = 0.286332
Epoch 56
Validation prc-auc = 0.259695
Epoch 57
Validation prc-auc = 0.258394
Epoch 58
Validation prc-auc = 0.308480
Epoch 59
Loss = 6.0491e-01, PNorm = 34.0943, GNorm = 7.9462, lr_0 = 9.1537e-04
Validation prc-auc = 0.347699
Epoch 60
Validation prc-auc = 0.418566
Epoch 61
Validation prc-auc = 0.448546
Epoch 62
Validation prc-auc = 0.488036
Epoch 63
Validation prc-auc = 0.478616
Epoch 64
Loss = 5.4684e-01, PNorm = 34.1673, GNorm = 2.4572, lr_0 = 9.0754e-04
Validation prc-auc = 0.450651
Epoch 65
Validation prc-auc = 0.394285
Epoch 66
Validation prc-auc = 0.369989
Epoch 67
Validation prc-auc = 0.342294
Epoch 68
Validation prc-auc = 0.297573
Epoch 69
Loss = 5.8041e-01, PNorm = 34.2346, GNorm = 2.3402, lr_0 = 8.9978e-04
Validation prc-auc = 0.302384
Epoch 70
Validation prc-auc = 0.332613
Epoch 71
Validation prc-auc = 0.340277
Epoch 72
Validation prc-auc = 0.349508
Epoch 73
Validation prc-auc = 0.362983
Epoch 74
Loss = 5.8483e-01, PNorm = 34.3313, GNorm = 1.7631, lr_0 = 8.9209e-04
Validation prc-auc = 0.349573
Epoch 75
Validation prc-auc = 0.327142
Epoch 76
Validation prc-auc = 0.325011
Epoch 77
Validation prc-auc = 0.346180
Epoch 78
Validation prc-auc = 0.346112
Epoch 79
Loss = 5.7653e-01, PNorm = 34.4038, GNorm = 2.4425, lr_0 = 8.8447e-04
Validation prc-auc = 0.325026
Epoch 80
Validation prc-auc = 0.335939
Epoch 81
Validation prc-auc = 0.349116
Epoch 82
Validation prc-auc = 0.324461
Epoch 83
Validation prc-auc = 0.317167
Epoch 84
Loss = 5.5937e-01, PNorm = 34.4795, GNorm = 1.5031, lr_0 = 8.7691e-04
Validation prc-auc = 0.326721
Epoch 85
Validation prc-auc = 0.331968
Epoch 86
Validation prc-auc = 0.284350
Epoch 87
Validation prc-auc = 0.253988
Epoch 88
Validation prc-auc = 0.247918
Epoch 89
Loss = 5.8673e-01, PNorm = 34.5603, GNorm = 1.4994, lr_0 = 8.6941e-04
Validation prc-auc = 0.268449
Epoch 90
Validation prc-auc = 0.309238
Epoch 91
Validation prc-auc = 0.317578
Epoch 92
Validation prc-auc = 0.300398
Epoch 93
Validation prc-auc = 0.288873
Epoch 94
Loss = 6.2598e-01, PNorm = 34.6577, GNorm = 1.6220, lr_0 = 8.6198e-04
Validation prc-auc = 0.278498
Epoch 95
Validation prc-auc = 0.263419
Epoch 96
Validation prc-auc = 0.249276
Epoch 97
Validation prc-auc = 0.244798
Epoch 98
Validation prc-auc = 0.297327
Epoch 99
Loss = 5.5402e-01, PNorm = 34.7648, GNorm = 1.6107, lr_0 = 8.5461e-04
Validation prc-auc = 0.332497
Epoch 100
Validation prc-auc = 0.318606
Epoch 101
Validation prc-auc = 0.314315
Epoch 102
Validation prc-auc = 0.317830
Epoch 103
Validation prc-auc = 0.300662
Epoch 104
Loss = 5.4337e-01, PNorm = 34.8505, GNorm = 1.4827, lr_0 = 8.4730e-04
Validation prc-auc = 0.286963
Epoch 105
Validation prc-auc = 0.270958
Epoch 106
Validation prc-auc = 0.252836
Epoch 107
Validation prc-auc = 0.267908
Epoch 108
Validation prc-auc = 0.316170
Epoch 109
Loss = 4.8464e-01, PNorm = 34.9451, GNorm = 1.4487, lr_0 = 8.4006e-04
Validation prc-auc = 0.345373
Epoch 110
Validation prc-auc = 0.332062
Epoch 111
Validation prc-auc = 0.315907
Epoch 112
Validation prc-auc = 0.322421
Epoch 113
Validation prc-auc = 0.277029
Epoch 114
Loss = 5.8912e-01, PNorm = 35.0319, GNorm = 2.0891, lr_0 = 8.3288e-04
Validation prc-auc = 0.208494
Epoch 115
Validation prc-auc = 0.262510
Epoch 116
Validation prc-auc = 0.266477
Epoch 117
Validation prc-auc = 0.313966
Epoch 118
Validation prc-auc = 0.327974
Epoch 119
Loss = 5.8319e-01, PNorm = 35.1500, GNorm = 1.4167, lr_0 = 8.2576e-04
Validation prc-auc = 0.346376
Epoch 120
Validation prc-auc = 0.344399
Epoch 121
Validation prc-auc = 0.321350
Epoch 122
Validation prc-auc = 0.310888
Epoch 123
Validation prc-auc = 0.316808
Epoch 124
Loss = 5.6143e-01, PNorm = 35.2344, GNorm = 1.5182, lr_0 = 8.1870e-04
Validation prc-auc = 0.289205
Epoch 125
Validation prc-auc = 0.274883
Epoch 126
Validation prc-auc = 0.290788
Epoch 127
Validation prc-auc = 0.324963
Epoch 128
Validation prc-auc = 0.372226
Epoch 129
Loss = 5.3569e-01, PNorm = 35.3315, GNorm = 1.7185, lr_0 = 8.1170e-04
Validation prc-auc = 0.327865
Epoch 130
Validation prc-auc = 0.313803
Epoch 131
Validation prc-auc = 0.307706
Epoch 132
Validation prc-auc = 0.315303
Epoch 133
Validation prc-auc = 0.328214
Epoch 134
Loss = 5.8350e-01, PNorm = 35.4246, GNorm = 1.2244, lr_0 = 8.0476e-04
Validation prc-auc = 0.341479
Epoch 135
Validation prc-auc = 0.323277
Epoch 136
Validation prc-auc = 0.273710
Epoch 137
Validation prc-auc = 0.266936
Epoch 138
Validation prc-auc = 0.306720
Epoch 139
Loss = 4.6206e-01, PNorm = 35.5315, GNorm = 1.7035, lr_0 = 7.9788e-04
Validation prc-auc = 0.338522
Epoch 140
Validation prc-auc = 0.338106
Epoch 141
Validation prc-auc = 0.324496
Epoch 142
Validation prc-auc = 0.365039
Epoch 143
Validation prc-auc = 0.344905
Epoch 144
Loss = 5.1201e-01, PNorm = 35.6169, GNorm = 1.3874, lr_0 = 7.9106e-04
Validation prc-auc = 0.342889
Epoch 145
Validation prc-auc = 0.329725
Epoch 146
Validation prc-auc = 0.314982
Epoch 147
Validation prc-auc = 0.328361
Epoch 148
Validation prc-auc = 0.329115
Epoch 149
Loss = 5.7307e-01, PNorm = 35.6856, GNorm = 1.3663, lr_0 = 7.8430e-04
Validation prc-auc = 0.265412
Epoch 150
Validation prc-auc = 0.255396
Epoch 151
Validation prc-auc = 0.245351
Epoch 152
Validation prc-auc = 0.289794
Epoch 153
Validation prc-auc = 0.334592
Epoch 154
Loss = 5.2342e-01, PNorm = 35.7755, GNorm = 3.2815, lr_0 = 7.7759e-04
Validation prc-auc = 0.339629
Epoch 155
Validation prc-auc = 0.319372
Epoch 156
Validation prc-auc = 0.318584
Epoch 157
Validation prc-auc = 0.324592
Epoch 158
Validation prc-auc = 0.315750
Epoch 159
Loss = 5.1993e-01, PNorm = 35.8623, GNorm = 2.3571, lr_0 = 7.7095e-04
Validation prc-auc = 0.277951
Epoch 160
Validation prc-auc = 0.284740
Epoch 161
Validation prc-auc = 0.278812
Epoch 162
Validation prc-auc = 0.312269
Epoch 163
Validation prc-auc = 0.340796
Epoch 164
Loss = 5.4465e-01, PNorm = 35.9742, GNorm = 1.3163, lr_0 = 7.6436e-04
Validation prc-auc = 0.352680
Epoch 165
Validation prc-auc = 0.337837
Epoch 166
Validation prc-auc = 0.286667
Epoch 167
Validation prc-auc = 0.266827
Epoch 168
Validation prc-auc = 0.292874
Epoch 169
Loss = 5.4052e-01, PNorm = 36.0757, GNorm = 2.1142, lr_0 = 7.5782e-04
Validation prc-auc = 0.313891
Epoch 170
Validation prc-auc = 0.277082
Epoch 171
Validation prc-auc = 0.275212
Epoch 172
Validation prc-auc = 0.285105
Epoch 173
Validation prc-auc = 0.329554
Epoch 174
Loss = 5.4352e-01, PNorm = 36.1873, GNorm = 1.4083, lr_0 = 7.5134e-04
Validation prc-auc = 0.360460
Epoch 175
Validation prc-auc = 0.364797
Epoch 176
Validation prc-auc = 0.268122
Epoch 177
Validation prc-auc = 0.243058
Epoch 178
Validation prc-auc = 0.249709
Epoch 179
Loss = 5.4054e-01, PNorm = 36.2881, GNorm = 1.3009, lr_0 = 7.4492e-04
Validation prc-auc = 0.270774
Epoch 180
Validation prc-auc = 0.279120
Epoch 181
Validation prc-auc = 0.287277
Epoch 182
Validation prc-auc = 0.303664
Epoch 183
Validation prc-auc = 0.326251
Epoch 184
Loss = 4.8081e-01, PNorm = 36.4140, GNorm = 1.0945, lr_0 = 7.3855e-04
Validation prc-auc = 0.332338
Epoch 185
Validation prc-auc = 0.336141
Epoch 186
Validation prc-auc = 0.350574
Epoch 187
Validation prc-auc = 0.359377
Epoch 188
Validation prc-auc = 0.354201
Epoch 189
Loss = 5.9894e-01, PNorm = 36.4994, GNorm = 2.5943, lr_0 = 7.3224e-04
Validation prc-auc = 0.297447
Epoch 190
Validation prc-auc = 0.249078
Epoch 191
Validation prc-auc = 0.186835
Epoch 192
Validation prc-auc = 0.269467
Epoch 193
Validation prc-auc = 0.286017
Epoch 194
Loss = 5.2048e-01, PNorm = 36.6424, GNorm = 1.1046, lr_0 = 7.2598e-04
Validation prc-auc = 0.306505
Epoch 195
Validation prc-auc = 0.335812
Epoch 196
Validation prc-auc = 0.327268
Epoch 197
Validation prc-auc = 0.323111
Epoch 198
Validation prc-auc = 0.307023
Epoch 199
Loss = 5.1334e-01, PNorm = 36.7821, GNorm = 2.4590, lr_0 = 7.1977e-04
Validation prc-auc = 0.303720
Epoch 200
Validation prc-auc = 0.261986
Epoch 201
Validation prc-auc = 0.248913
Epoch 202
Validation prc-auc = 0.249607
Epoch 203
Validation prc-auc = 0.299454
Epoch 204
Loss = 5.4053e-01, PNorm = 36.9365, GNorm = 1.7010, lr_0 = 7.1362e-04
Validation prc-auc = 0.339864
Epoch 205
Validation prc-auc = 0.336173
Epoch 206
Validation prc-auc = 0.320394
Epoch 207
Validation prc-auc = 0.314485
Epoch 208
Validation prc-auc = 0.307070
Epoch 209
Loss = 5.1884e-01, PNorm = 37.0571, GNorm = 1.7390, lr_0 = 7.0752e-04
Validation prc-auc = 0.301411
Epoch 210
Validation prc-auc = 0.286640
Epoch 211
Validation prc-auc = 0.303645
Epoch 212
Validation prc-auc = 0.313234
Epoch 213
Validation prc-auc = 0.338394
Epoch 214
Loss = 5.2401e-01, PNorm = 37.1365, GNorm = 1.3552, lr_0 = 7.0147e-04
Validation prc-auc = 0.337329
Epoch 215
Validation prc-auc = 0.295409
Epoch 216
Validation prc-auc = 0.300698
Epoch 217
Validation prc-auc = 0.307969
Epoch 218
Validation prc-auc = 0.324678
Epoch 219
Loss = 5.1612e-01, PNorm = 37.1902, GNorm = 0.9840, lr_0 = 6.9548e-04
Validation prc-auc = 0.343167
Epoch 220
Validation prc-auc = 0.315780
Epoch 221
Validation prc-auc = 0.262270
Epoch 222
Validation prc-auc = 0.252679
Epoch 223
Validation prc-auc = 0.249782
Epoch 224
Loss = 4.9862e-01, PNorm = 37.2420, GNorm = 1.3669, lr_0 = 6.8953e-04
Validation prc-auc = 0.269417
Epoch 225
Validation prc-auc = 0.282103
Epoch 226
Validation prc-auc = 0.270299
Epoch 227
Validation prc-auc = 0.262318
Epoch 228
Validation prc-auc = 0.283494
Epoch 229
Loss = 5.4397e-01, PNorm = 37.3429, GNorm = 1.3768, lr_0 = 6.8364e-04
Validation prc-auc = 0.297218
Epoch 230
Validation prc-auc = 0.278714
Epoch 231
Validation prc-auc = 0.275666
Epoch 232
Validation prc-auc = 0.270427
Epoch 233
Validation prc-auc = 0.274582
Epoch 234
Loss = 5.3188e-01, PNorm = 37.4426, GNorm = 1.0228, lr_0 = 6.7779e-04
Validation prc-auc = 0.274133
Epoch 235
Validation prc-auc = 0.285444
Epoch 236
Validation prc-auc = 0.303934
Epoch 237
Validation prc-auc = 0.307861
Epoch 238
Validation prc-auc = 0.304451
Epoch 239
Loss = 5.4424e-01, PNorm = 37.5325, GNorm = 2.3838, lr_0 = 6.7200e-04
Validation prc-auc = 0.296477
Epoch 240
Validation prc-auc = 0.268881
Epoch 241
Validation prc-auc = 0.263011
Epoch 242
Validation prc-auc = 0.269003
Epoch 243
Validation prc-auc = 0.285786
Epoch 244
Loss = 5.1263e-01, PNorm = 37.6492, GNorm = 1.4617, lr_0 = 6.6625e-04
Validation prc-auc = 0.296816
Epoch 245
Validation prc-auc = 0.284739
Epoch 246
Validation prc-auc = 0.298197
Epoch 247
Validation prc-auc = 0.307520
Epoch 248
Validation prc-auc = 0.289222
Epoch 249
Loss = 4.9017e-01, PNorm = 37.7530, GNorm = 1.6158, lr_0 = 6.6056e-04
Validation prc-auc = 0.289788
Epoch 250
Validation prc-auc = 0.305375
Epoch 251
Validation prc-auc = 0.336886
Epoch 252
Validation prc-auc = 0.350532
Epoch 253
Validation prc-auc = 0.349974
Epoch 254
Loss = 4.8839e-01, PNorm = 37.8556, GNorm = 1.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.337840
Epoch 255
Validation prc-auc = 0.341076
Epoch 256
Validation prc-auc = 0.332137
Epoch 257
Validation prc-auc = 0.345640
Epoch 258
Validation prc-auc = 0.310007
Epoch 259
Loss = 5.2153e-01, PNorm = 37.9322, GNorm = 1.7245, lr_0 = 6.4931e-04
Validation prc-auc = 0.301568
Epoch 260
Validation prc-auc = 0.315163
Epoch 261
Validation prc-auc = 0.328956
Epoch 262
Validation prc-auc = 0.340654
Epoch 263
Validation prc-auc = 0.331967
Epoch 264
Loss = 5.1255e-01, PNorm = 38.0077, GNorm = 1.3499, lr_0 = 6.4376e-04
Validation prc-auc = 0.317506
Epoch 265
Validation prc-auc = 0.301315
Epoch 266
Validation prc-auc = 0.307318
Epoch 267
Validation prc-auc = 0.287225
Epoch 268
Validation prc-auc = 0.266521
Epoch 269
Loss = 4.8655e-01, PNorm = 38.0803, GNorm = 1.2672, lr_0 = 6.3826e-04
Validation prc-auc = 0.262234
Epoch 270
Validation prc-auc = 0.252953
Epoch 271
Validation prc-auc = 0.254849
Epoch 272
Validation prc-auc = 0.263481
Epoch 273
Validation prc-auc = 0.261177
Epoch 274
Loss = 4.9557e-01, PNorm = 38.2066, GNorm = 1.1905, lr_0 = 6.3280e-04
Validation prc-auc = 0.265892
Epoch 275
Validation prc-auc = 0.265637
Epoch 276
Validation prc-auc = 0.270167
Epoch 277
Validation prc-auc = 0.270676
Epoch 278
Validation prc-auc = 0.274088
Epoch 279
Loss = 4.9727e-01, PNorm = 38.3262, GNorm = 1.0023, lr_0 = 6.2739e-04
Validation prc-auc = 0.267979
Epoch 280
Validation prc-auc = 0.287251
Epoch 281
Validation prc-auc = 0.291520
Epoch 282
Validation prc-auc = 0.305966
Epoch 283
Validation prc-auc = 0.305965
Epoch 284
Loss = 5.4983e-01, PNorm = 38.4444, GNorm = 1.8342, lr_0 = 6.2203e-04
Validation prc-auc = 0.296070
Epoch 285
Validation prc-auc = 0.287828
Epoch 286
Validation prc-auc = 0.278828
Epoch 287
Validation prc-auc = 0.267166
Epoch 288
Validation prc-auc = 0.274291
Epoch 289
Loss = 4.6919e-01, PNorm = 38.5623, GNorm = 1.0293, lr_0 = 6.1671e-04
Validation prc-auc = 0.295291
Epoch 290
Validation prc-auc = 0.302145
Epoch 291
Validation prc-auc = 0.299490
Epoch 292
Validation prc-auc = 0.294616
Epoch 293
Validation prc-auc = 0.285891
Epoch 294
Loss = 5.5495e-01, PNorm = 38.6622, GNorm = 1.7650, lr_0 = 6.1144e-04
Validation prc-auc = 0.281627
Epoch 295
Validation prc-auc = 0.295139
Epoch 296
Validation prc-auc = 0.297271
Epoch 297
Validation prc-auc = 0.297407
Epoch 298
Validation prc-auc = 0.298787
Epoch 299
Loss = 4.8620e-01, PNorm = 38.7621, GNorm = 0.9036, lr_0 = 6.0621e-04
Validation prc-auc = 0.305890
Model 0 best validation prc-auc = 0.522256 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427123
Ensemble test prc-auc = 0.427123
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.516748
Epoch 3
Validation prc-auc = 0.460924
Epoch 4
Loss = 8.4681e-01, PNorm = 33.2259, GNorm = 9.5449, lr_0 = 6.5000e-04
Validation prc-auc = 0.460296
Epoch 5
Validation prc-auc = 0.523842
Epoch 6
Validation prc-auc = 0.472776
Epoch 7
Validation prc-auc = 0.473242
Epoch 8
Validation prc-auc = 0.517222
Epoch 9
Loss = 7.3060e-01, PNorm = 33.2718, GNorm = 2.4996, lr_0 = 9.9743e-04
Validation prc-auc = 0.439909
Epoch 10
Validation prc-auc = 0.347507
Epoch 11
Validation prc-auc = 0.358901
Epoch 12
Validation prc-auc = 0.448101
Epoch 13
Validation prc-auc = 0.454334
Epoch 14
Loss = 6.5548e-01, PNorm = 33.3629, GNorm = 6.6258, lr_0 = 9.8890e-04
Validation prc-auc = 0.452825
Epoch 15
Validation prc-auc = 0.507594
Epoch 16
Validation prc-auc = 0.453079
Epoch 17
Validation prc-auc = 0.452325
Epoch 18
Validation prc-auc = 0.489817
Epoch 19
Loss = 6.5970e-01, PNorm = 33.4368, GNorm = 9.4754, lr_0 = 9.8045e-04
Validation prc-auc = 0.433784
Epoch 20
Validation prc-auc = 0.435129
Epoch 21
Validation prc-auc = 0.411900
Epoch 22
Validation prc-auc = 0.358975
Epoch 23
Validation prc-auc = 0.327779
Epoch 24
Loss = 5.5417e-01, PNorm = 33.5164, GNorm = 3.5026, lr_0 = 9.7207e-04
Validation prc-auc = 0.356759
Epoch 25
Validation prc-auc = 0.439912
Epoch 26
Validation prc-auc = 0.450599
Epoch 27
Validation prc-auc = 0.482561
Epoch 28
Validation prc-auc = 0.451114
Epoch 29
Loss = 6.3939e-01, PNorm = 33.5977, GNorm = 4.9475, lr_0 = 9.6376e-04
Validation prc-auc = 0.441035
Epoch 30
Validation prc-auc = 0.451073
Epoch 31
Validation prc-auc = 0.302649
Epoch 32
Validation prc-auc = 0.294828
Epoch 33
Validation prc-auc = 0.316771
Epoch 34
Loss = 6.2720e-01, PNorm = 33.6737, GNorm = 3.8909, lr_0 = 9.5552e-04
Validation prc-auc = 0.339776
Epoch 35
Validation prc-auc = 0.444488
Epoch 36
Validation prc-auc = 0.458841
Epoch 37
Validation prc-auc = 0.455815
Epoch 38
Validation prc-auc = 0.479546
Epoch 39
Loss = 6.0550e-01, PNorm = 33.7698, GNorm = 2.2656, lr_0 = 9.4735e-04
Validation prc-auc = 0.477947
Epoch 40
Validation prc-auc = 0.460129
Epoch 41
Validation prc-auc = 0.438226
Epoch 42
Validation prc-auc = 0.311244
Epoch 43
Validation prc-auc = 0.296778
Epoch 44
Loss = 7.6561e-01, PNorm = 33.8462, GNorm = 3.5671, lr_0 = 9.3925e-04
Validation prc-auc = 0.215277
Epoch 45
Validation prc-auc = 0.335110
Epoch 46
Validation prc-auc = 0.327576
Epoch 47
Validation prc-auc = 0.444914
Epoch 48
Validation prc-auc = 0.483999
Epoch 49
Loss = 6.5471e-01, PNorm = 33.9604, GNorm = 3.4300, lr_0 = 9.3122e-04
Validation prc-auc = 0.481052
Epoch 50
Validation prc-auc = 0.437438
Epoch 51
Validation prc-auc = 0.422065
Epoch 52
Validation prc-auc = 0.305180
Epoch 53
Validation prc-auc = 0.302615
Epoch 54
Loss = 5.9912e-01, PNorm = 34.0335, GNorm = 5.9717, lr_0 = 9.2326e-04
Validation prc-auc = 0.304114
Epoch 55
Validation prc-auc = 0.304158
Epoch 56
Validation prc-auc = 0.277000
Epoch 57
Validation prc-auc = 0.359446
Epoch 58
Validation prc-auc = 0.341761
Epoch 59
Loss = 6.4387e-01, PNorm = 34.1184, GNorm = 7.5937, lr_0 = 9.1537e-04
Validation prc-auc = 0.314490
Epoch 60
Validation prc-auc = 0.248317
Epoch 61
Validation prc-auc = 0.242439
Epoch 62
Validation prc-auc = 0.258728
Epoch 63
Validation prc-auc = 0.243006
Epoch 64
Loss = 6.2486e-01, PNorm = 34.2263, GNorm = 1.5930, lr_0 = 9.0754e-04
Validation prc-auc = 0.257196
Epoch 65
Validation prc-auc = 0.307140
Epoch 66
Validation prc-auc = 0.373707
Epoch 67
Validation prc-auc = 0.457626
Epoch 68
Validation prc-auc = 0.426586
Epoch 69
Loss = 5.3580e-01, PNorm = 34.3253, GNorm = 1.6481, lr_0 = 8.9978e-04
Validation prc-auc = 0.426661
Epoch 70
Validation prc-auc = 0.395214
Epoch 71
Validation prc-auc = 0.313339
Epoch 72
Validation prc-auc = 0.286738
Epoch 73
Validation prc-auc = 0.305894
Epoch 74
Loss = 5.8948e-01, PNorm = 34.3913, GNorm = 4.6392, lr_0 = 8.9209e-04
Validation prc-auc = 0.260498
Epoch 75
Validation prc-auc = 0.314866
Epoch 76
Validation prc-auc = 0.343221
Epoch 77
Validation prc-auc = 0.373396
Epoch 78
Validation prc-auc = 0.373573
Epoch 79
Loss = 6.3649e-01, PNorm = 34.4760, GNorm = 1.3073, lr_0 = 8.8447e-04
Validation prc-auc = 0.310427
Epoch 80
Validation prc-auc = 0.301788
Epoch 81
Validation prc-auc = 0.267720
Epoch 82
Validation prc-auc = 0.254203
Epoch 83
Validation prc-auc = 0.254264
Epoch 84
Loss = 6.4043e-01, PNorm = 34.5658, GNorm = 1.2803, lr_0 = 8.7691e-04
Validation prc-auc = 0.273818
Epoch 85
Validation prc-auc = 0.286527
Epoch 86
Validation prc-auc = 0.290792
Epoch 87
Validation prc-auc = 0.324610
Epoch 88
Validation prc-auc = 0.324349
Epoch 89
Loss = 6.2857e-01, PNorm = 34.6716, GNorm = 1.7095, lr_0 = 8.6941e-04
Validation prc-auc = 0.331686
Epoch 90
Validation prc-auc = 0.331494
Epoch 91
Validation prc-auc = 0.315002
Epoch 92
Validation prc-auc = 0.278694
Epoch 93
Validation prc-auc = 0.261441
Epoch 94
Loss = 5.6496e-01, PNorm = 34.7551, GNorm = 1.4260, lr_0 = 8.6198e-04
Validation prc-auc = 0.266721
Epoch 95
Validation prc-auc = 0.263260
Epoch 96
Validation prc-auc = 0.259199
Epoch 97
Validation prc-auc = 0.260384
Epoch 98
Validation prc-auc = 0.279751
Epoch 99
Loss = 5.4762e-01, PNorm = 34.8379, GNorm = 1.4839, lr_0 = 8.5461e-04
Validation prc-auc = 0.269511
Epoch 100
Validation prc-auc = 0.262264
Epoch 101
Validation prc-auc = 0.254189
Epoch 102
Validation prc-auc = 0.261410
Epoch 103
Validation prc-auc = 0.329855
Epoch 104
Loss = 6.0521e-01, PNorm = 34.9344, GNorm = 2.3256, lr_0 = 8.4730e-04
Validation prc-auc = 0.333691
Epoch 105
Validation prc-auc = 0.330497
Epoch 106
Validation prc-auc = 0.318971
Epoch 107
Validation prc-auc = 0.316522
Epoch 108
Validation prc-auc = 0.322346
Epoch 109
Loss = 5.3845e-01, PNorm = 35.0112, GNorm = 1.4570, lr_0 = 8.4006e-04
Validation prc-auc = 0.323021
Epoch 110
Validation prc-auc = 0.290335
Epoch 111
Validation prc-auc = 0.251122
Epoch 112
Validation prc-auc = 0.248547
Epoch 113
Validation prc-auc = 0.260482
Epoch 114
Loss = 5.4546e-01, PNorm = 35.1124, GNorm = 2.7154, lr_0 = 8.3288e-04
Validation prc-auc = 0.267791
Epoch 115
Validation prc-auc = 0.259333
Epoch 116
Validation prc-auc = 0.283505
Epoch 117
Validation prc-auc = 0.275538
Epoch 118
Validation prc-auc = 0.270692
Epoch 119
Loss = 5.4000e-01, PNorm = 35.2585, GNorm = 1.2549, lr_0 = 8.2576e-04
Validation prc-auc = 0.248051
Epoch 120
Validation prc-auc = 0.253778
Epoch 121
Validation prc-auc = 0.276347
Epoch 122
Validation prc-auc = 0.334760
Epoch 123
Validation prc-auc = 0.345400
Epoch 124
Loss = 5.2736e-01, PNorm = 35.4002, GNorm = 1.3429, lr_0 = 8.1870e-04
Validation prc-auc = 0.323838
Epoch 125
Validation prc-auc = 0.319448
Epoch 126
Validation prc-auc = 0.344403
Epoch 127
Validation prc-auc = 0.360615
Epoch 128
Validation prc-auc = 0.331033
Epoch 129
Loss = 5.5709e-01, PNorm = 35.4915, GNorm = 3.1958, lr_0 = 8.1170e-04
Validation prc-auc = 0.299973
Epoch 130
Validation prc-auc = 0.314272
Epoch 131
Validation prc-auc = 0.346505
Epoch 132
Validation prc-auc = 0.349833
Epoch 133
Validation prc-auc = 0.328796
Epoch 134
Loss = 5.5645e-01, PNorm = 35.5853, GNorm = 2.0728, lr_0 = 8.0476e-04
Validation prc-auc = 0.332721
Epoch 135
Validation prc-auc = 0.394152
Epoch 136
Validation prc-auc = 0.362382
Epoch 137
Validation prc-auc = 0.349051
Epoch 138
Validation prc-auc = 0.331543
Epoch 139
Loss = 5.3751e-01, PNorm = 35.6566, GNorm = 3.0710, lr_0 = 7.9788e-04
Validation prc-auc = 0.305329
Epoch 140
Validation prc-auc = 0.282824
Epoch 141
Validation prc-auc = 0.284249
Epoch 142
Validation prc-auc = 0.278940
Epoch 143
Validation prc-auc = 0.279069
Epoch 144
Loss = 4.9112e-01, PNorm = 35.7522, GNorm = 1.6517, lr_0 = 7.9106e-04
Validation prc-auc = 0.275096
Epoch 145
Validation prc-auc = 0.273011
Epoch 146
Validation prc-auc = 0.272437
Epoch 147
Validation prc-auc = 0.259117
Epoch 148
Validation prc-auc = 0.268015
Epoch 149
Loss = 5.2059e-01, PNorm = 35.8934, GNorm = 1.2728, lr_0 = 7.8430e-04
Validation prc-auc = 0.316213
Epoch 150
Validation prc-auc = 0.323350
Epoch 151
Validation prc-auc = 0.333346
Epoch 152
Validation prc-auc = 0.347217
Epoch 153
Validation prc-auc = 0.346075
Epoch 154
Loss = 5.4892e-01, PNorm = 35.9924, GNorm = 1.4440, lr_0 = 7.7759e-04
Validation prc-auc = 0.324551
Epoch 155
Validation prc-auc = 0.326301
Epoch 156
Validation prc-auc = 0.308742
Epoch 157
Validation prc-auc = 0.299497
Epoch 158
Validation prc-auc = 0.298332
Epoch 159
Loss = 5.1434e-01, PNorm = 36.0668, GNorm = 1.2919, lr_0 = 7.7095e-04
Validation prc-auc = 0.310571
Epoch 160
Validation prc-auc = 0.308074
Epoch 161
Validation prc-auc = 0.311986
Epoch 162
Validation prc-auc = 0.345296
Epoch 163
Validation prc-auc = 0.343646
Epoch 164
Loss = 5.0793e-01, PNorm = 36.1548, GNorm = 1.2697, lr_0 = 7.6436e-04
Validation prc-auc = 0.314986
Epoch 165
Validation prc-auc = 0.270684
Epoch 166
Validation prc-auc = 0.271726
Epoch 167
Validation prc-auc = 0.277501
Epoch 168
Validation prc-auc = 0.257512
Epoch 169
Loss = 4.8446e-01, PNorm = 36.2617, GNorm = 1.3778, lr_0 = 7.5782e-04
Validation prc-auc = 0.257200
Epoch 170
Validation prc-auc = 0.260918
Epoch 171
Validation prc-auc = 0.281711
Epoch 172
Validation prc-auc = 0.344317
Epoch 173
Validation prc-auc = 0.303706
Epoch 174
Loss = 5.5744e-01, PNorm = 36.3966, GNorm = 1.1170, lr_0 = 7.5134e-04
Validation prc-auc = 0.257465
Epoch 175
Validation prc-auc = 0.257329
Epoch 176
Validation prc-auc = 0.273283
Epoch 177
Validation prc-auc = 0.275466
Epoch 178
Validation prc-auc = 0.273477
Epoch 179
Loss = 5.1968e-01, PNorm = 36.5124, GNorm = 1.2194, lr_0 = 7.4492e-04
Validation prc-auc = 0.265481
Epoch 180
Validation prc-auc = 0.258361
Epoch 181
Validation prc-auc = 0.261991
Epoch 182
Validation prc-auc = 0.290962
Epoch 183
Validation prc-auc = 0.320197
Epoch 184
Loss = 5.6674e-01, PNorm = 36.6107, GNorm = 2.4138, lr_0 = 7.3855e-04
Validation prc-auc = 0.291979
Epoch 185
Validation prc-auc = 0.258181
Epoch 186
Validation prc-auc = 0.260757
Epoch 187
Validation prc-auc = 0.260597
Epoch 188
Validation prc-auc = 0.252131
Epoch 189
Loss = 5.3169e-01, PNorm = 36.7154, GNorm = 2.4159, lr_0 = 7.3224e-04
Validation prc-auc = 0.265400
Epoch 190
Validation prc-auc = 0.314049
Epoch 191
Validation prc-auc = 0.302924
Epoch 192
Validation prc-auc = 0.296309
Epoch 193
Validation prc-auc = 0.271087
Epoch 194
Loss = 5.8127e-01, PNorm = 36.8267, GNorm = 1.4109, lr_0 = 7.2598e-04
Validation prc-auc = 0.258358
Epoch 195
Validation prc-auc = 0.257028
Epoch 196
Validation prc-auc = 0.275888
Epoch 197
Validation prc-auc = 0.254468
Epoch 198
Validation prc-auc = 0.260366
Epoch 199
Loss = 5.0621e-01, PNorm = 36.9326, GNorm = 1.1858, lr_0 = 7.1977e-04
Validation prc-auc = 0.285028
Epoch 200
Validation prc-auc = 0.320760
Epoch 201
Validation prc-auc = 0.324701
Epoch 202
Validation prc-auc = 0.313645
Epoch 203
Validation prc-auc = 0.326936
Epoch 204
Loss = 4.8249e-01, PNorm = 37.0120, GNorm = 1.4904, lr_0 = 7.1362e-04
Validation prc-auc = 0.348031
Epoch 205
Validation prc-auc = 0.332532
Epoch 206
Validation prc-auc = 0.321264
Epoch 207
Validation prc-auc = 0.288309
Epoch 208
Validation prc-auc = 0.265537
Epoch 209
Loss = 5.5401e-01, PNorm = 37.0702, GNorm = 2.6513, lr_0 = 7.0752e-04
Validation prc-auc = 0.268791
Epoch 210
Validation prc-auc = 0.257926
Epoch 211
Validation prc-auc = 0.252975
Epoch 212
Validation prc-auc = 0.267760
Epoch 213
Validation prc-auc = 0.312137
Epoch 214
Loss = 5.1425e-01, PNorm = 37.1539, GNorm = 2.0242, lr_0 = 7.0147e-04
Validation prc-auc = 0.307761
Epoch 215
Validation prc-auc = 0.292541
Epoch 216
Validation prc-auc = 0.288936
Epoch 217
Validation prc-auc = 0.313821
Epoch 218
Validation prc-auc = 0.306769
Epoch 219
Loss = 4.8933e-01, PNorm = 37.2237, GNorm = 1.7585, lr_0 = 6.9548e-04
Validation prc-auc = 0.286388
Epoch 220
Validation prc-auc = 0.272916
Epoch 221
Validation prc-auc = 0.301546
Epoch 222
Validation prc-auc = 0.327838
Epoch 223
Validation prc-auc = 0.327838
Epoch 224
Loss = 5.2042e-01, PNorm = 37.3150, GNorm = 1.9644, lr_0 = 6.8953e-04
Validation prc-auc = 0.339212
Epoch 225
Validation prc-auc = 0.330337
Epoch 226
Validation prc-auc = 0.314714
Epoch 227
Validation prc-auc = 0.283466
Epoch 228
Validation prc-auc = 0.287768
Epoch 229
Loss = 4.8439e-01, PNorm = 37.4088, GNorm = 0.9782, lr_0 = 6.8364e-04
Validation prc-auc = 0.324676
Epoch 230
Validation prc-auc = 0.347341
Epoch 231
Validation prc-auc = 0.315297
Epoch 232
Validation prc-auc = 0.289392
Epoch 233
Validation prc-auc = 0.283497
Epoch 234
Loss = 4.9272e-01, PNorm = 37.4921, GNorm = 3.1590, lr_0 = 6.7779e-04
Validation prc-auc = 0.284821
Epoch 235
Validation prc-auc = 0.304934
Epoch 236
Validation prc-auc = 0.318236
Epoch 237
Validation prc-auc = 0.270881
Epoch 238
Validation prc-auc = 0.254816
Epoch 239
Loss = 5.0964e-01, PNorm = 37.5732, GNorm = 2.4939, lr_0 = 6.7200e-04
Validation prc-auc = 0.250786
Epoch 240
Validation prc-auc = 0.269618
Epoch 241
Validation prc-auc = 0.272261
Epoch 242
Validation prc-auc = 0.267900
Epoch 243
Validation prc-auc = 0.274938
Epoch 244
Loss = 4.8061e-01, PNorm = 37.6753, GNorm = 2.1389, lr_0 = 6.6625e-04
Validation prc-auc = 0.297911
Epoch 245
Validation prc-auc = 0.305742
Epoch 246
Validation prc-auc = 0.298447
Epoch 247
Validation prc-auc = 0.278997
Epoch 248
Validation prc-auc = 0.278698
Epoch 249
Loss = 5.0155e-01, PNorm = 37.7909, GNorm = 1.5463, lr_0 = 6.6056e-04
Validation prc-auc = 0.283072
Epoch 250
Validation prc-auc = 0.281907
Epoch 251
Validation prc-auc = 0.288378
Epoch 252
Validation prc-auc = 0.259627
Epoch 253
Validation prc-auc = 0.264322
Epoch 254
Loss = 5.1714e-01, PNorm = 37.9204, GNorm = 1.0551, lr_0 = 6.5491e-04
Validation prc-auc = 0.267905
Epoch 255
Validation prc-auc = 0.284979
Epoch 256
Validation prc-auc = 0.303324
Epoch 257
Validation prc-auc = 0.310063
Epoch 258
Validation prc-auc = 0.305114
Epoch 259
Loss = 5.0105e-01, PNorm = 38.0457, GNorm = 1.3828, lr_0 = 6.4931e-04
Validation prc-auc = 0.334112
Epoch 260
Validation prc-auc = 0.354592
Epoch 261
Validation prc-auc = 0.352680
Epoch 262
Validation prc-auc = 0.335147
Epoch 263
Validation prc-auc = 0.325931
Epoch 264
Loss = 4.8909e-01, PNorm = 38.1257, GNorm = 1.2775, lr_0 = 6.4376e-04
Validation prc-auc = 0.324039
Epoch 265
Validation prc-auc = 0.331850
Epoch 266
Validation prc-auc = 0.296936
Epoch 267
Validation prc-auc = 0.280824
Epoch 268
Validation prc-auc = 0.285524
Epoch 269
Loss = 5.6182e-01, PNorm = 38.2142, GNorm = 1.9463, lr_0 = 6.3826e-04
Validation prc-auc = 0.274029
Epoch 270
Validation prc-auc = 0.260907
Epoch 271
Validation prc-auc = 0.251352
Epoch 272
Validation prc-auc = 0.255193
Epoch 273
Validation prc-auc = 0.282944
Epoch 274
Loss = 4.8268e-01, PNorm = 38.3299, GNorm = 1.1036, lr_0 = 6.3280e-04
Validation prc-auc = 0.333677
Epoch 275
Validation prc-auc = 0.350799
Epoch 276
Validation prc-auc = 0.342244
Epoch 277
Validation prc-auc = 0.326559
Epoch 278
Validation prc-auc = 0.316420
Epoch 279
Loss = 5.3532e-01, PNorm = 38.4147, GNorm = 1.7151, lr_0 = 6.2739e-04
Validation prc-auc = 0.265720
Epoch 280
Validation prc-auc = 0.257655
Epoch 281
Validation prc-auc = 0.197080
Epoch 282
Validation prc-auc = 0.223649
Epoch 283
Validation prc-auc = 0.246115
Epoch 284
Loss = 5.1142e-01, PNorm = 38.5269, GNorm = 1.1818, lr_0 = 6.2203e-04
Validation prc-auc = 0.258816
Epoch 285
Validation prc-auc = 0.266853
Epoch 286
Validation prc-auc = 0.271035
Epoch 287
Validation prc-auc = 0.281102
Epoch 288
Validation prc-auc = 0.300835
Epoch 289
Loss = 4.7571e-01, PNorm = 38.6422, GNorm = 0.9483, lr_0 = 6.1671e-04
Validation prc-auc = 0.305720
Epoch 290
Validation prc-auc = 0.316355
Epoch 291
Validation prc-auc = 0.303087
Epoch 292
Validation prc-auc = 0.273728
Epoch 293
Validation prc-auc = 0.274283
Epoch 294
Loss = 5.2455e-01, PNorm = 38.7357, GNorm = 0.9211, lr_0 = 6.1144e-04
Validation prc-auc = 0.256389
Epoch 295
Validation prc-auc = 0.216409
Epoch 296
Validation prc-auc = 0.284311
Epoch 297
Validation prc-auc = 0.313442
Epoch 298
Validation prc-auc = 0.323281
Epoch 299
Loss = 4.8750e-01, PNorm = 38.8818, GNorm = 1.0920, lr_0 = 6.0621e-04
Validation prc-auc = 0.322916
Model 0 best validation prc-auc = 0.523842 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.423353
Ensemble test prc-auc = 0.423353
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456711
Epoch 1
Validation prc-auc = 0.459321
Epoch 2
Validation prc-auc = 0.491404
Epoch 3
Validation prc-auc = 0.460543
Epoch 4
Loss = 9.0088e-01, PNorm = 33.2268, GNorm = 9.8286, lr_0 = 6.5000e-04
Validation prc-auc = 0.459815
Epoch 5
Validation prc-auc = 0.507704
Epoch 6
Validation prc-auc = 0.460058
Epoch 7
Validation prc-auc = 0.457272
Epoch 8
Validation prc-auc = 0.505110
Epoch 9
Loss = 7.3350e-01, PNorm = 33.2671, GNorm = 3.9421, lr_0 = 9.9743e-04
Validation prc-auc = 0.458018
Epoch 10
Validation prc-auc = 0.456780
Epoch 11
Validation prc-auc = 0.349576
Epoch 12
Validation prc-auc = 0.385146
Epoch 13
Validation prc-auc = 0.458696
Epoch 14
Loss = 6.7010e-01, PNorm = 33.3307, GNorm = 6.8802, lr_0 = 9.8890e-04
Validation prc-auc = 0.473806
Epoch 15
Validation prc-auc = 0.456326
Epoch 16
Validation prc-auc = 0.499335
Epoch 17
Validation prc-auc = 0.453994
Epoch 18
Validation prc-auc = 0.452807
Epoch 19
Loss = 6.2521e-01, PNorm = 33.3970, GNorm = 4.9813, lr_0 = 9.8045e-04
Validation prc-auc = 0.422719
Epoch 20
Validation prc-auc = 0.303468
Epoch 21
Validation prc-auc = 0.302553
Epoch 22
Validation prc-auc = 0.371151
Epoch 23
Validation prc-auc = 0.359040
Epoch 24
Loss = 5.6478e-01, PNorm = 33.4717, GNorm = 2.9953, lr_0 = 9.7207e-04
Validation prc-auc = 0.337981
Epoch 25
Validation prc-auc = 0.376329
Epoch 26
Validation prc-auc = 0.336647
Epoch 27
Validation prc-auc = 0.306658
Epoch 28
Validation prc-auc = 0.328837
Epoch 29
Loss = 6.7489e-01, PNorm = 33.5613, GNorm = 6.9898, lr_0 = 9.6376e-04
Validation prc-auc = 0.416878
Epoch 30
Validation prc-auc = 0.453884
Epoch 31
Validation prc-auc = 0.458395
Epoch 32
Validation prc-auc = 0.476409
Epoch 33
Validation prc-auc = 0.460521
Epoch 34
Loss = 6.1218e-01, PNorm = 33.6419, GNorm = 4.3695, lr_0 = 9.5552e-04
Validation prc-auc = 0.440313
Epoch 35
Validation prc-auc = 0.445226
Epoch 36
Validation prc-auc = 0.376336
Epoch 37
Validation prc-auc = 0.414951
Epoch 38
Validation prc-auc = 0.461798
Epoch 39
Loss = 5.3099e-01, PNorm = 33.7195, GNorm = 4.1265, lr_0 = 9.4735e-04
Validation prc-auc = 0.494493
Epoch 40
Validation prc-auc = 0.450911
Epoch 41
Validation prc-auc = 0.450666
Epoch 42
Validation prc-auc = 0.480874
Epoch 43
Validation prc-auc = 0.360929
Epoch 44
Loss = 6.0330e-01, PNorm = 33.7808, GNorm = 4.1754, lr_0 = 9.3925e-04
Validation prc-auc = 0.309046
Epoch 45
Validation prc-auc = 0.316066
Epoch 46
Validation prc-auc = 0.313153
Epoch 47
Validation prc-auc = 0.375837
Epoch 48
Validation prc-auc = 0.378835
Epoch 49
Loss = 6.2283e-01, PNorm = 33.8670, GNorm = 2.7589, lr_0 = 9.3122e-04
Validation prc-auc = 0.397087
Epoch 50
Validation prc-auc = 0.367372
Epoch 51
Validation prc-auc = 0.377609
Epoch 52
Validation prc-auc = 0.420369
Epoch 53
Validation prc-auc = 0.326899
Epoch 54
Loss = 5.8600e-01, PNorm = 33.9462, GNorm = 5.4134, lr_0 = 9.2326e-04
Validation prc-auc = 0.303007
Epoch 55
Validation prc-auc = 0.309372
Epoch 56
Validation prc-auc = 0.317594
Epoch 57
Validation prc-auc = 0.324155
Epoch 58
Validation prc-auc = 0.358482
Epoch 59
Loss = 5.3138e-01, PNorm = 34.0465, GNorm = 3.4197, lr_0 = 9.1537e-04
Validation prc-auc = 0.373980
Epoch 60
Validation prc-auc = 0.413290
Epoch 61
Validation prc-auc = 0.391631
Epoch 62
Validation prc-auc = 0.368132
Epoch 63
Validation prc-auc = 0.358702
Epoch 64
Loss = 5.4560e-01, PNorm = 34.1240, GNorm = 1.8677, lr_0 = 9.0754e-04
Validation prc-auc = 0.321974
Epoch 65
Validation prc-auc = 0.330768
Epoch 66
Validation prc-auc = 0.298526
Epoch 67
Validation prc-auc = 0.213522
Epoch 68
Validation prc-auc = 0.259716
Epoch 69
Loss = 5.8083e-01, PNorm = 34.2128, GNorm = 2.3495, lr_0 = 8.9978e-04
Validation prc-auc = 0.253284
Epoch 70
Validation prc-auc = 0.315924
Epoch 71
Validation prc-auc = 0.363220
Epoch 72
Validation prc-auc = 0.339047
Epoch 73
Validation prc-auc = 0.313534
Epoch 74
Loss = 5.3236e-01, PNorm = 34.3024, GNorm = 1.2525, lr_0 = 8.9209e-04
Validation prc-auc = 0.314406
Epoch 75
Validation prc-auc = 0.272188
Epoch 76
Validation prc-auc = 0.276728
Epoch 77
Validation prc-auc = 0.268260
Epoch 78
Validation prc-auc = 0.238726
Epoch 79
Loss = 5.3640e-01, PNorm = 34.4257, GNorm = 3.6906, lr_0 = 8.8447e-04
Validation prc-auc = 0.297077
Epoch 80
Validation prc-auc = 0.317109
Epoch 81
Validation prc-auc = 0.347976
Epoch 82
Validation prc-auc = 0.317667
Epoch 83
Validation prc-auc = 0.314077
Epoch 84
Loss = 5.9030e-01, PNorm = 34.5485, GNorm = 2.3877, lr_0 = 8.7691e-04
Validation prc-auc = 0.319538
Epoch 85
Validation prc-auc = 0.355691
Epoch 86
Validation prc-auc = 0.345817
Epoch 87
Validation prc-auc = 0.304230
Epoch 88
Validation prc-auc = 0.259506
Epoch 89
Loss = 5.9049e-01, PNorm = 34.6265, GNorm = 1.3970, lr_0 = 8.6941e-04
Validation prc-auc = 0.200806
Epoch 90
Validation prc-auc = 0.175354
Epoch 91
Validation prc-auc = 0.246397
Epoch 92
Validation prc-auc = 0.322913
Epoch 93
Validation prc-auc = 0.339693
Epoch 94
Loss = 5.8131e-01, PNorm = 34.7753, GNorm = 1.6813, lr_0 = 8.6198e-04
Validation prc-auc = 0.444002
Epoch 95
Validation prc-auc = 0.427408
Epoch 96
Validation prc-auc = 0.430138
Epoch 97
Validation prc-auc = 0.330339
Epoch 98
Validation prc-auc = 0.341934
Epoch 99
Loss = 5.5117e-01, PNorm = 34.8704, GNorm = 1.7936, lr_0 = 8.5461e-04
Validation prc-auc = 0.273048
Epoch 100
Validation prc-auc = 0.256658
Epoch 101
Validation prc-auc = 0.254681
Epoch 102
Validation prc-auc = 0.248754
Epoch 103
Validation prc-auc = 0.265759
Epoch 104
Loss = 5.5717e-01, PNorm = 34.9907, GNorm = 2.7700, lr_0 = 8.4730e-04
Validation prc-auc = 0.284046
Epoch 105
Validation prc-auc = 0.267068
Epoch 106
Validation prc-auc = 0.248442
Epoch 107
Validation prc-auc = 0.248713
Epoch 108
Validation prc-auc = 0.280951
Epoch 109
Loss = 5.3321e-01, PNorm = 35.1314, GNorm = 2.9364, lr_0 = 8.4006e-04
Validation prc-auc = 0.338923
Epoch 110
Validation prc-auc = 0.316387
Epoch 111
Validation prc-auc = 0.281155
Epoch 112
Validation prc-auc = 0.279298
Epoch 113
Validation prc-auc = 0.294230
Epoch 114
Loss = 5.5001e-01, PNorm = 35.2456, GNorm = 1.2228, lr_0 = 8.3288e-04
Validation prc-auc = 0.278139
Epoch 115
Validation prc-auc = 0.259020
Epoch 116
Validation prc-auc = 0.245814
Epoch 117
Validation prc-auc = 0.252496
Epoch 118
Validation prc-auc = 0.307104
Epoch 119
Loss = 5.3333e-01, PNorm = 35.3688, GNorm = 1.3645, lr_0 = 8.2576e-04
Validation prc-auc = 0.360076
Epoch 120
Validation prc-auc = 0.346902
Epoch 121
Validation prc-auc = 0.322764
Epoch 122
Validation prc-auc = 0.317310
Epoch 123
Validation prc-auc = 0.332602
Epoch 124
Loss = 6.2328e-01, PNorm = 35.4683, GNorm = 1.7079, lr_0 = 8.1870e-04
Validation prc-auc = 0.268770
Epoch 125
Validation prc-auc = 0.215972
Epoch 126
Validation prc-auc = 0.167945
Epoch 127
Validation prc-auc = 0.258024
Epoch 128
Validation prc-auc = 0.260113
Epoch 129
Loss = 5.6850e-01, PNorm = 35.6209, GNorm = 1.5373, lr_0 = 8.1170e-04
Validation prc-auc = 0.274007
Epoch 130
Validation prc-auc = 0.273352
Epoch 131
Validation prc-auc = 0.267356
Epoch 132
Validation prc-auc = 0.282578
Epoch 133
Validation prc-auc = 0.255307
Epoch 134
Loss = 5.5682e-01, PNorm = 35.7575, GNorm = 1.4525, lr_0 = 8.0476e-04
Validation prc-auc = 0.258556
Epoch 135
Validation prc-auc = 0.272077
Epoch 136
Validation prc-auc = 0.276439
Epoch 137
Validation prc-auc = 0.284424
Epoch 138
Validation prc-auc = 0.330483
Epoch 139
Loss = 5.4590e-01, PNorm = 35.8947, GNorm = 1.3064, lr_0 = 7.9788e-04
Validation prc-auc = 0.352761
Epoch 140
Validation prc-auc = 0.347873
Epoch 141
Validation prc-auc = 0.295558
Epoch 142
Validation prc-auc = 0.266528
Epoch 143
Validation prc-auc = 0.252724
Epoch 144
Loss = 5.6961e-01, PNorm = 35.9989, GNorm = 2.1703, lr_0 = 7.9106e-04
Validation prc-auc = 0.212908
Epoch 145
Validation prc-auc = 0.243423
Epoch 146
Validation prc-auc = 0.252920
Epoch 147
Validation prc-auc = 0.276633
Epoch 148
Validation prc-auc = 0.295202
Epoch 149
Loss = 5.5198e-01, PNorm = 36.1401, GNorm = 1.4464, lr_0 = 7.8430e-04
Validation prc-auc = 0.287568
Epoch 150
Validation prc-auc = 0.284897
Epoch 151
Validation prc-auc = 0.284755
Epoch 152
Validation prc-auc = 0.292147
Epoch 153
Validation prc-auc = 0.296022
Epoch 154
Loss = 4.9554e-01, PNorm = 36.2518, GNorm = 1.2293, lr_0 = 7.7759e-04
Validation prc-auc = 0.266792
Epoch 155
Validation prc-auc = 0.265616
Epoch 156
Validation prc-auc = 0.267640
Epoch 157
Validation prc-auc = 0.283061
Epoch 158
Validation prc-auc = 0.277039
Epoch 159
Loss = 5.1806e-01, PNorm = 36.3424, GNorm = 1.3575, lr_0 = 7.7095e-04
Validation prc-auc = 0.254579
Epoch 160
Validation prc-auc = 0.257814
Epoch 161
Validation prc-auc = 0.257642
Epoch 162
Validation prc-auc = 0.254822
Epoch 163
Validation prc-auc = 0.254789
Epoch 164
Loss = 5.5055e-01, PNorm = 36.4623, GNorm = 1.9281, lr_0 = 7.6436e-04
Validation prc-auc = 0.259020
Epoch 165
Validation prc-auc = 0.258576
Epoch 166
Validation prc-auc = 0.265792
Epoch 167
Validation prc-auc = 0.265369
Epoch 168
Validation prc-auc = 0.277466
Epoch 169
Loss = 4.6312e-01, PNorm = 36.5845, GNorm = 1.4137, lr_0 = 7.5782e-04
Validation prc-auc = 0.294617
Epoch 170
Validation prc-auc = 0.293490
Epoch 171
Validation prc-auc = 0.271136
Epoch 172
Validation prc-auc = 0.264677
Epoch 173
Validation prc-auc = 0.296781
Epoch 174
Loss = 5.6161e-01, PNorm = 36.6886, GNorm = 2.4646, lr_0 = 7.5134e-04
Validation prc-auc = 0.343000
Epoch 175
Validation prc-auc = 0.326030
Epoch 176
Validation prc-auc = 0.312853
Epoch 177
Validation prc-auc = 0.322354
Epoch 178
Validation prc-auc = 0.348026
Epoch 179
Loss = 5.6042e-01, PNorm = 36.7768, GNorm = 2.8459, lr_0 = 7.4492e-04
Validation prc-auc = 0.295459
Epoch 180
Validation prc-auc = 0.256071
Epoch 181
Validation prc-auc = 0.264369
Epoch 182
Validation prc-auc = 0.286246
Epoch 183
Validation prc-auc = 0.331354
Epoch 184
Loss = 4.6667e-01, PNorm = 36.8822, GNorm = 1.3122, lr_0 = 7.3855e-04
Validation prc-auc = 0.330206
Epoch 185
Validation prc-auc = 0.329980
Epoch 186
Validation prc-auc = 0.330333
Epoch 187
Validation prc-auc = 0.335616
Epoch 188
Validation prc-auc = 0.312641
Epoch 189
Loss = 5.1175e-01, PNorm = 36.9661, GNorm = 1.1733, lr_0 = 7.3224e-04
Validation prc-auc = 0.260625
Epoch 190
Validation prc-auc = 0.256377
Epoch 191
Validation prc-auc = 0.249658
Epoch 192
Validation prc-auc = 0.273349
Epoch 193
Validation prc-auc = 0.327126
Epoch 194
Loss = 5.4569e-01, PNorm = 37.0947, GNorm = 1.6473, lr_0 = 7.2598e-04
Validation prc-auc = 0.349603
Epoch 195
Validation prc-auc = 0.327471
Epoch 196
Validation prc-auc = 0.318611
Epoch 197
Validation prc-auc = 0.316816
Epoch 198
Validation prc-auc = 0.315871
Epoch 199
Loss = 4.8677e-01, PNorm = 37.1848, GNorm = 1.6994, lr_0 = 7.1977e-04
Validation prc-auc = 0.316184
Epoch 200
Validation prc-auc = 0.307113
Epoch 201
Validation prc-auc = 0.299571
Epoch 202
Validation prc-auc = 0.289530
Epoch 203
Validation prc-auc = 0.272816
Epoch 204
Loss = 5.2734e-01, PNorm = 37.2598, GNorm = 1.5830, lr_0 = 7.1362e-04
Validation prc-auc = 0.265523
Epoch 205
Validation prc-auc = 0.261387
Epoch 206
Validation prc-auc = 0.255106
Epoch 207
Validation prc-auc = 0.252535
Epoch 208
Validation prc-auc = 0.255287
Epoch 209
Loss = 5.1810e-01, PNorm = 37.3479, GNorm = 1.4956, lr_0 = 7.0752e-04
Validation prc-auc = 0.250083
Epoch 210
Validation prc-auc = 0.252401
Epoch 211
Validation prc-auc = 0.252353
Epoch 212
Validation prc-auc = 0.271241
Epoch 213
Validation prc-auc = 0.280486
Epoch 214
Loss = 5.2324e-01, PNorm = 37.4838, GNorm = 1.4763, lr_0 = 7.0147e-04
Validation prc-auc = 0.280257
Epoch 215
Validation prc-auc = 0.261404
Epoch 216
Validation prc-auc = 0.258311
Epoch 217
Validation prc-auc = 0.258440
Epoch 218
Validation prc-auc = 0.250749
Epoch 219
Loss = 5.0987e-01, PNorm = 37.6056, GNorm = 1.2601, lr_0 = 6.9548e-04
Validation prc-auc = 0.248385
Epoch 220
Validation prc-auc = 0.272963
Epoch 221
Validation prc-auc = 0.273216
Epoch 222
Validation prc-auc = 0.304709
Epoch 223
Validation prc-auc = 0.305403
Epoch 224
Loss = 4.8025e-01, PNorm = 37.7211, GNorm = 1.2486, lr_0 = 6.8953e-04
Validation prc-auc = 0.283675
Epoch 225
Validation prc-auc = 0.268314
Epoch 226
Validation prc-auc = 0.272490
Epoch 227
Validation prc-auc = 0.258114
Epoch 228
Validation prc-auc = 0.255818
Epoch 229
Loss = 5.4599e-01, PNorm = 37.8231, GNorm = 1.4050, lr_0 = 6.8364e-04
Validation prc-auc = 0.255602
Epoch 230
Validation prc-auc = 0.243953
Epoch 231
Validation prc-auc = 0.251677
Epoch 232
Validation prc-auc = 0.287659
Epoch 233
Validation prc-auc = 0.282611
Epoch 234
Loss = 5.0842e-01, PNorm = 37.9195, GNorm = 1.4526, lr_0 = 6.7779e-04
Validation prc-auc = 0.299853
Epoch 235
Validation prc-auc = 0.302409
Epoch 236
Validation prc-auc = 0.315838
Epoch 237
Validation prc-auc = 0.314920
Epoch 238
Validation prc-auc = 0.309690
Epoch 239
Loss = 5.1514e-01, PNorm = 37.9970, GNorm = 1.4367, lr_0 = 6.7200e-04
Validation prc-auc = 0.244931
Epoch 240
Validation prc-auc = 0.132239
Epoch 241
Validation prc-auc = 0.149107
Epoch 242
Validation prc-auc = 0.238470
Epoch 243
Validation prc-auc = 0.287976
Epoch 244
Loss = 4.7267e-01, PNorm = 38.1429, GNorm = 1.0789, lr_0 = 6.6625e-04
Validation prc-auc = 0.327616
Epoch 245
Validation prc-auc = 0.340310
Epoch 246
Validation prc-auc = 0.342590
Epoch 247
Validation prc-auc = 0.327286
Epoch 248
Validation prc-auc = 0.323377
Epoch 249
Loss = 4.8751e-01, PNorm = 38.2474, GNorm = 1.6666, lr_0 = 6.6056e-04
Validation prc-auc = 0.312544
Epoch 250
Validation prc-auc = 0.286875
Epoch 251
Validation prc-auc = 0.255953
Epoch 252
Validation prc-auc = 0.249332
Epoch 253
Validation prc-auc = 0.271404
Epoch 254
Loss = 4.5020e-01, PNorm = 38.3526, GNorm = 1.0521, lr_0 = 6.5491e-04
Validation prc-auc = 0.286914
Epoch 255
Validation prc-auc = 0.301219
Epoch 256
Validation prc-auc = 0.332883
Epoch 257
Validation prc-auc = 0.332979
Epoch 258
Validation prc-auc = 0.329545
Epoch 259
Loss = 5.7913e-01, PNorm = 38.4583, GNorm = 2.3766, lr_0 = 6.4931e-04
Validation prc-auc = 0.285851
Epoch 260
Validation prc-auc = 0.250528
Epoch 261
Validation prc-auc = 0.254857
Epoch 262
Validation prc-auc = 0.260089
Epoch 263
Validation prc-auc = 0.274591
Epoch 264
Loss = 5.2636e-01, PNorm = 38.5582, GNorm = 1.3290, lr_0 = 6.4376e-04
Validation prc-auc = 0.284348
Epoch 265
Validation prc-auc = 0.300952
Epoch 266
Validation prc-auc = 0.299102
Epoch 267
Validation prc-auc = 0.290441
Epoch 268
Validation prc-auc = 0.272938
Epoch 269
Loss = 4.6512e-01, PNorm = 38.6439, GNorm = 1.4923, lr_0 = 6.3826e-04
Validation prc-auc = 0.258920
Epoch 270
Validation prc-auc = 0.255309
Epoch 271
Validation prc-auc = 0.253151
Epoch 272
Validation prc-auc = 0.258628
Epoch 273
Validation prc-auc = 0.258458
Epoch 274
Loss = 4.6243e-01, PNorm = 38.7384, GNorm = 0.9637, lr_0 = 6.3280e-04
Validation prc-auc = 0.255112
Epoch 275
Validation prc-auc = 0.255998
Epoch 276
Validation prc-auc = 0.271651
Epoch 277
Validation prc-auc = 0.269423
Epoch 278
Validation prc-auc = 0.261804
Epoch 279
Loss = 4.7926e-01, PNorm = 38.8464, GNorm = 2.0467, lr_0 = 6.2739e-04
Validation prc-auc = 0.279595
Epoch 280
Validation prc-auc = 0.275656
Epoch 281
Validation prc-auc = 0.277929
Epoch 282
Validation prc-auc = 0.265793
Epoch 283
Validation prc-auc = 0.259809
Epoch 284
Loss = 4.9586e-01, PNorm = 38.9557, GNorm = 1.0596, lr_0 = 6.2203e-04
Validation prc-auc = 0.255830
Epoch 285
Validation prc-auc = 0.259766
Epoch 286
Validation prc-auc = 0.273686
Epoch 287
Validation prc-auc = 0.305140
Epoch 288
Validation prc-auc = 0.310371
Epoch 289
Loss = 4.9968e-01, PNorm = 39.0560, GNorm = 1.3147, lr_0 = 6.1671e-04
Validation prc-auc = 0.314210
Epoch 290
Validation prc-auc = 0.288027
Epoch 291
Validation prc-auc = 0.271862
Epoch 292
Validation prc-auc = 0.255990
Epoch 293
Validation prc-auc = 0.253163
Epoch 294
Loss = 5.1735e-01, PNorm = 39.1527, GNorm = 1.4541, lr_0 = 6.1144e-04
Validation prc-auc = 0.262056
Epoch 295
Validation prc-auc = 0.271693
Epoch 296
Validation prc-auc = 0.326597
Epoch 297
Validation prc-auc = 0.320633
Epoch 298
Validation prc-auc = 0.303705
Epoch 299
Loss = 5.5254e-01, PNorm = 39.2579, GNorm = 1.8472, lr_0 = 6.0621e-04
Validation prc-auc = 0.289738
Model 0 best validation prc-auc = 0.507704 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.387520
Ensemble test prc-auc = 0.387520
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.459589
Epoch 3
Validation prc-auc = 0.461074
Epoch 4
Loss = 7.2490e-01, PNorm = 33.2258, GNorm = 7.7560, lr_0 = 6.5000e-04
Validation prc-auc = 0.461228
Epoch 5
Validation prc-auc = 0.497314
Epoch 6
Validation prc-auc = 0.459723
Epoch 7
Validation prc-auc = 0.474165
Epoch 8
Validation prc-auc = 0.492111
Epoch 9
Loss = 6.9576e-01, PNorm = 33.2680, GNorm = 2.1974, lr_0 = 9.9743e-04
Validation prc-auc = 0.473618
Epoch 10
Validation prc-auc = 0.339126
Epoch 11
Validation prc-auc = 0.104646
Epoch 12
Validation prc-auc = 0.441738
Epoch 13
Validation prc-auc = 0.458348
Epoch 14
Loss = 7.0158e-01, PNorm = 33.3459, GNorm = 2.4446, lr_0 = 9.8890e-04
Validation prc-auc = 0.509996
Epoch 15
Validation prc-auc = 0.466641
Epoch 16
Validation prc-auc = 0.449171
Epoch 17
Validation prc-auc = 0.427887
Epoch 18
Validation prc-auc = 0.343148
Epoch 19
Loss = 7.3235e-01, PNorm = 33.4235, GNorm = 7.3239, lr_0 = 9.8045e-04
Validation prc-auc = 0.308295
Epoch 20
Validation prc-auc = 0.330612
Epoch 21
Validation prc-auc = 0.370769
Epoch 22
Validation prc-auc = 0.448592
Epoch 23
Validation prc-auc = 0.463314
Epoch 24
Loss = 5.2631e-01, PNorm = 33.5138, GNorm = 2.6309, lr_0 = 9.7207e-04
Validation prc-auc = 0.451425
Epoch 25
Validation prc-auc = 0.452430
Epoch 26
Validation prc-auc = 0.433739
Epoch 27
Validation prc-auc = 0.371520
Epoch 28
Validation prc-auc = 0.317970
Epoch 29
Loss = 6.0285e-01, PNorm = 33.5886, GNorm = 2.2916, lr_0 = 9.6376e-04
Validation prc-auc = 0.305526
Epoch 30
Validation prc-auc = 0.301656
Epoch 31
Validation prc-auc = 0.326770
Epoch 32
Validation prc-auc = 0.406650
Epoch 33
Validation prc-auc = 0.456167
Epoch 34
Loss = 5.7935e-01, PNorm = 33.6821, GNorm = 3.9782, lr_0 = 9.5552e-04
Validation prc-auc = 0.443874
Epoch 35
Validation prc-auc = 0.483756
Epoch 36
Validation prc-auc = 0.442898
Epoch 37
Validation prc-auc = 0.359890
Epoch 38
Validation prc-auc = 0.351505
Epoch 39
Loss = 6.2319e-01, PNorm = 33.7482, GNorm = 2.3285, lr_0 = 9.4735e-04
Validation prc-auc = 0.283545
Epoch 40
Validation prc-auc = 0.299640
Epoch 41
Validation prc-auc = 0.309999
Epoch 42
Validation prc-auc = 0.454081
Epoch 43
Validation prc-auc = 0.446116
Epoch 44
Loss = 6.0384e-01, PNorm = 33.8418, GNorm = 1.7162, lr_0 = 9.3925e-04
Validation prc-auc = 0.397549
Epoch 45
Validation prc-auc = 0.376263
Epoch 46
Validation prc-auc = 0.353532
Epoch 47
Validation prc-auc = 0.320750
Epoch 48
Validation prc-auc = 0.216390
Epoch 49
Loss = 6.1653e-01, PNorm = 33.9355, GNorm = 1.9408, lr_0 = 9.3122e-04
Validation prc-auc = 0.249196
Epoch 50
Validation prc-auc = 0.261078
Epoch 51
Validation prc-auc = 0.377338
Epoch 52
Validation prc-auc = 0.434843
Epoch 53
Validation prc-auc = 0.423254
Epoch 54
Loss = 6.1756e-01, PNorm = 34.0755, GNorm = 2.6779, lr_0 = 9.2326e-04
Validation prc-auc = 0.337168
Epoch 55
Validation prc-auc = 0.279862
Epoch 56
Validation prc-auc = 0.288817
Epoch 57
Validation prc-auc = 0.185260
Epoch 58
Validation prc-auc = 0.280711
Epoch 59
Loss = 6.1734e-01, PNorm = 34.2030, GNorm = 2.1161, lr_0 = 9.1537e-04
Validation prc-auc = 0.344954
Epoch 60
Validation prc-auc = 0.362318
Epoch 61
Validation prc-auc = 0.421080
Epoch 62
Validation prc-auc = 0.441454
Epoch 63
Validation prc-auc = 0.430515
Epoch 64
Loss = 5.7504e-01, PNorm = 34.3098, GNorm = 2.0669, lr_0 = 9.0754e-04
Validation prc-auc = 0.403703
Epoch 65
Validation prc-auc = 0.382960
Epoch 66
Validation prc-auc = 0.292116
Epoch 67
Validation prc-auc = 0.286158
Epoch 68
Validation prc-auc = 0.168182
Epoch 69
Loss = 5.7321e-01, PNorm = 34.3830, GNorm = 4.7127, lr_0 = 8.9978e-04
Validation prc-auc = 0.228651
Epoch 70
Validation prc-auc = 0.245790
Epoch 71
Validation prc-auc = 0.252339
Epoch 72
Validation prc-auc = 0.314273
Epoch 73
Validation prc-auc = 0.299686
Epoch 74
Loss = 5.5803e-01, PNorm = 34.4834, GNorm = 2.7790, lr_0 = 8.9209e-04
Validation prc-auc = 0.315353
Epoch 75
Validation prc-auc = 0.320882
Epoch 76
Validation prc-auc = 0.344803
Epoch 77
Validation prc-auc = 0.341985
Epoch 78
Validation prc-auc = 0.280047
Epoch 79
Loss = 5.2829e-01, PNorm = 34.5572, GNorm = 1.8586, lr_0 = 8.8447e-04
Validation prc-auc = 0.272232
Epoch 80
Validation prc-auc = 0.261025
Epoch 81
Validation prc-auc = 0.274801
Epoch 82
Validation prc-auc = 0.267010
Epoch 83
Validation prc-auc = 0.266758
Epoch 84
Loss = 5.9314e-01, PNorm = 34.6339, GNorm = 2.9549, lr_0 = 8.7691e-04
Validation prc-auc = 0.304100
Epoch 85
Validation prc-auc = 0.359480
Epoch 86
Validation prc-auc = 0.344123
Epoch 87
Validation prc-auc = 0.324367
Epoch 88
Validation prc-auc = 0.331244
Epoch 89
Loss = 5.1657e-01, PNorm = 34.7054, GNorm = 1.7426, lr_0 = 8.6941e-04
Validation prc-auc = 0.331438
Epoch 90
Validation prc-auc = 0.327010
Epoch 91
Validation prc-auc = 0.282856
Epoch 92
Validation prc-auc = 0.273366
Epoch 93
Validation prc-auc = 0.279685
Epoch 94
Loss = 5.7406e-01, PNorm = 34.7727, GNorm = 1.5510, lr_0 = 8.6198e-04
Validation prc-auc = 0.276856
Epoch 95
Validation prc-auc = 0.267613
Epoch 96
Validation prc-auc = 0.268098
Epoch 97
Validation prc-auc = 0.262273
Epoch 98
Validation prc-auc = 0.259073
Epoch 99
Loss = 5.3849e-01, PNorm = 34.8685, GNorm = 1.9903, lr_0 = 8.5461e-04
Validation prc-auc = 0.255272
Epoch 100
Validation prc-auc = 0.270746
Epoch 101
Validation prc-auc = 0.283240
Epoch 102
Validation prc-auc = 0.315609
Epoch 103
Validation prc-auc = 0.321968
Epoch 104
Loss = 5.7142e-01, PNorm = 34.9853, GNorm = 2.7769, lr_0 = 8.4730e-04
Validation prc-auc = 0.326472
Epoch 105
Validation prc-auc = 0.295399
Epoch 106
Validation prc-auc = 0.266687
Epoch 107
Validation prc-auc = 0.257965
Epoch 108
Validation prc-auc = 0.254640
Epoch 109
Loss = 5.6543e-01, PNorm = 35.0755, GNorm = 2.4797, lr_0 = 8.4006e-04
Validation prc-auc = 0.254481
Epoch 110
Validation prc-auc = 0.251721
Epoch 111
Validation prc-auc = 0.260834
Epoch 112
Validation prc-auc = 0.241588
Epoch 113
Validation prc-auc = 0.242126
Epoch 114
Loss = 5.1462e-01, PNorm = 35.1831, GNorm = 1.3600, lr_0 = 8.3288e-04
Validation prc-auc = 0.257901
Epoch 115
Validation prc-auc = 0.310742
Epoch 116
Validation prc-auc = 0.326369
Epoch 117
Validation prc-auc = 0.316945
Epoch 118
Validation prc-auc = 0.314801
Epoch 119
Loss = 5.9893e-01, PNorm = 35.2939, GNorm = 1.6770, lr_0 = 8.2576e-04
Validation prc-auc = 0.312217
Epoch 120
Validation prc-auc = 0.295311
Epoch 121
Validation prc-auc = 0.269783
Epoch 122
Validation prc-auc = 0.251641
Epoch 123
Validation prc-auc = 0.240598
Epoch 124
Loss = 5.8538e-01, PNorm = 35.3864, GNorm = 1.8437, lr_0 = 8.1870e-04
Validation prc-auc = 0.251882
Epoch 125
Validation prc-auc = 0.269371
Epoch 126
Validation prc-auc = 0.247494
Epoch 127
Validation prc-auc = 0.247399
Epoch 128
Validation prc-auc = 0.251924
Epoch 129
Loss = 5.4621e-01, PNorm = 35.4982, GNorm = 3.4254, lr_0 = 8.1170e-04
Validation prc-auc = 0.256416
Epoch 130
Validation prc-auc = 0.241707
Epoch 131
Validation prc-auc = 0.254906
Epoch 132
Validation prc-auc = 0.278936
Epoch 133
Validation prc-auc = 0.309086
Epoch 134
Loss = 5.7124e-01, PNorm = 35.6105, GNorm = 1.4558, lr_0 = 8.0476e-04
Validation prc-auc = 0.326116
Epoch 135
Validation prc-auc = 0.271851
Epoch 136
Validation prc-auc = 0.261786
Epoch 137
Validation prc-auc = 0.264132
Epoch 138
Validation prc-auc = 0.251910
Epoch 139
Loss = 5.3099e-01, PNorm = 35.6957, GNorm = 1.9163, lr_0 = 7.9788e-04
Validation prc-auc = 0.242675
Epoch 140
Validation prc-auc = 0.252320
Epoch 141
Validation prc-auc = 0.271752
Epoch 142
Validation prc-auc = 0.268404
Epoch 143
Validation prc-auc = 0.265912
Epoch 144
Loss = 5.1704e-01, PNorm = 35.7947, GNorm = 0.9155, lr_0 = 7.9106e-04
Validation prc-auc = 0.310103
Epoch 145
Validation prc-auc = 0.346108
Epoch 146
Validation prc-auc = 0.322946
Epoch 147
Validation prc-auc = 0.283108
Epoch 148
Validation prc-auc = 0.251701
Epoch 149
Loss = 5.4258e-01, PNorm = 35.8957, GNorm = 2.0221, lr_0 = 7.8430e-04
Validation prc-auc = 0.257227
Epoch 150
Validation prc-auc = 0.282565
Epoch 151
Validation prc-auc = 0.251919
Epoch 152
Validation prc-auc = 0.252357
Epoch 153
Validation prc-auc = 0.259136
Epoch 154
Loss = 5.0931e-01, PNorm = 36.0136, GNorm = 2.6789, lr_0 = 7.7759e-04
Validation prc-auc = 0.295904
Epoch 155
Validation prc-auc = 0.316811
Epoch 156
Validation prc-auc = 0.324311
Epoch 157
Validation prc-auc = 0.339604
Epoch 158
Validation prc-auc = 0.344974
Epoch 159
Loss = 5.5401e-01, PNorm = 36.1026, GNorm = 2.6063, lr_0 = 7.7095e-04
Validation prc-auc = 0.334161
Epoch 160
Validation prc-auc = 0.322366
Epoch 161
Validation prc-auc = 0.299302
Epoch 162
Validation prc-auc = 0.264930
Epoch 163
Validation prc-auc = 0.258724
Epoch 164
Loss = 5.1754e-01, PNorm = 36.1744, GNorm = 1.6313, lr_0 = 7.6436e-04
Validation prc-auc = 0.249303
Epoch 165
Validation prc-auc = 0.249997
Epoch 166
Validation prc-auc = 0.268136
Epoch 167
Validation prc-auc = 0.294655
Epoch 168
Validation prc-auc = 0.267385
Epoch 169
Loss = 5.1007e-01, PNorm = 36.2623, GNorm = 1.1097, lr_0 = 7.5782e-04
Validation prc-auc = 0.254269
Epoch 170
Validation prc-auc = 0.252282
Epoch 171
Validation prc-auc = 0.255838
Epoch 172
Validation prc-auc = 0.261811
Epoch 173
Validation prc-auc = 0.302573
Epoch 174
Loss = 5.4916e-01, PNorm = 36.3763, GNorm = 1.4457, lr_0 = 7.5134e-04
Validation prc-auc = 0.297725
Epoch 175
Validation prc-auc = 0.308885
Epoch 176
Validation prc-auc = 0.357357
Epoch 177
Validation prc-auc = 0.346789
Epoch 178
Validation prc-auc = 0.324894
Epoch 179
Loss = 5.6493e-01, PNorm = 36.4711, GNorm = 2.1962, lr_0 = 7.4492e-04
Validation prc-auc = 0.309174
Epoch 180
Validation prc-auc = 0.285227
Epoch 181
Validation prc-auc = 0.283485
Epoch 182
Validation prc-auc = 0.277113
Epoch 183
Validation prc-auc = 0.257630
Epoch 184
Loss = 5.5187e-01, PNorm = 36.5674, GNorm = 1.4843, lr_0 = 7.3855e-04
Validation prc-auc = 0.255205
Epoch 185
Validation prc-auc = 0.259282
Epoch 186
Validation prc-auc = 0.297080
Epoch 187
Validation prc-auc = 0.306095
Epoch 188
Validation prc-auc = 0.325905
Epoch 189
Loss = 5.2058e-01, PNorm = 36.6944, GNorm = 0.9696, lr_0 = 7.3224e-04
Validation prc-auc = 0.324128
Epoch 190
Validation prc-auc = 0.326262
Epoch 191
Validation prc-auc = 0.285488
Epoch 192
Validation prc-auc = 0.288879
Epoch 193
Validation prc-auc = 0.293965
Epoch 194
Loss = 5.5965e-01, PNorm = 36.7966, GNorm = 1.3722, lr_0 = 7.2598e-04
Validation prc-auc = 0.269798
Epoch 195
Validation prc-auc = 0.248706
Epoch 196
Validation prc-auc = 0.242331
Epoch 197
Validation prc-auc = 0.244029
Epoch 198
Validation prc-auc = 0.253744
Epoch 199
Loss = 5.4718e-01, PNorm = 36.9026, GNorm = 1.8758, lr_0 = 7.1977e-04
Validation prc-auc = 0.278902
Epoch 200
Validation prc-auc = 0.262137
Epoch 201
Validation prc-auc = 0.279161
Epoch 202
Validation prc-auc = 0.302682
Epoch 203
Validation prc-auc = 0.314379
Epoch 204
Loss = 5.0423e-01, PNorm = 37.0211, GNorm = 1.3548, lr_0 = 7.1362e-04
Validation prc-auc = 0.351040
Epoch 205
Validation prc-auc = 0.300827
Epoch 206
Validation prc-auc = 0.255363
Epoch 207
Validation prc-auc = 0.243665
Epoch 208
Validation prc-auc = 0.271578
Epoch 209
Loss = 4.9407e-01, PNorm = 37.1236, GNorm = 1.2192, lr_0 = 7.0752e-04
Validation prc-auc = 0.277319
Epoch 210
Validation prc-auc = 0.261791
Epoch 211
Validation prc-auc = 0.247150
Epoch 212
Validation prc-auc = 0.253230
Epoch 213
Validation prc-auc = 0.323151
Epoch 214
Loss = 5.6290e-01, PNorm = 37.2484, GNorm = 1.5516, lr_0 = 7.0147e-04
Validation prc-auc = 0.353252
Epoch 215
Validation prc-auc = 0.331795
Epoch 216
Validation prc-auc = 0.314983
Epoch 217
Validation prc-auc = 0.312820
Epoch 218
Validation prc-auc = 0.323651
Epoch 219
Loss = 5.6068e-01, PNorm = 37.3336, GNorm = 1.5469, lr_0 = 6.9548e-04
Validation prc-auc = 0.308209
Epoch 220
Validation prc-auc = 0.287634
Epoch 221
Validation prc-auc = 0.257026
Epoch 222
Validation prc-auc = 0.255294
Epoch 223
Validation prc-auc = 0.285045
Epoch 224
Loss = 4.9179e-01, PNorm = 37.4151, GNorm = 2.3244, lr_0 = 6.8953e-04
Validation prc-auc = 0.280205
Epoch 225
Validation prc-auc = 0.249831
Epoch 226
Validation prc-auc = 0.244465
Epoch 227
Validation prc-auc = 0.263311
Epoch 228
Validation prc-auc = 0.284569
Epoch 229
Loss = 4.9999e-01, PNorm = 37.5426, GNorm = 1.6830, lr_0 = 6.8364e-04
Validation prc-auc = 0.336657
Epoch 230
Validation prc-auc = 0.310005
Epoch 231
Validation prc-auc = 0.297903
Epoch 232
Validation prc-auc = 0.260748
Epoch 233
Validation prc-auc = 0.257465
Epoch 234
Loss = 5.0394e-01, PNorm = 37.6437, GNorm = 1.4261, lr_0 = 6.7779e-04
Validation prc-auc = 0.232122
Epoch 235
Validation prc-auc = 0.187899
Epoch 236
Validation prc-auc = 0.249249
Epoch 237
Validation prc-auc = 0.264016
Epoch 238
Validation prc-auc = 0.303491
Epoch 239
Loss = 5.1682e-01, PNorm = 37.7715, GNorm = 1.9374, lr_0 = 6.7200e-04
Validation prc-auc = 0.332636
Epoch 240
Validation prc-auc = 0.340301
Epoch 241
Validation prc-auc = 0.319322
Epoch 242
Validation prc-auc = 0.313462
Epoch 243
Validation prc-auc = 0.320339
Epoch 244
Loss = 4.9406e-01, PNorm = 37.8629, GNorm = 1.0732, lr_0 = 6.6625e-04
Validation prc-auc = 0.310964
Epoch 245
Validation prc-auc = 0.301127
Epoch 246
Validation prc-auc = 0.255619
Epoch 247
Validation prc-auc = 0.241990
Epoch 248
Validation prc-auc = 0.245188
Epoch 249
Loss = 5.0971e-01, PNorm = 37.9358, GNorm = 1.3641, lr_0 = 6.6056e-04
Validation prc-auc = 0.273496
Epoch 250
Validation prc-auc = 0.292038
Epoch 251
Validation prc-auc = 0.264022
Epoch 252
Validation prc-auc = 0.241708
Epoch 253
Validation prc-auc = 0.240618
Epoch 254
Loss = 5.3034e-01, PNorm = 38.0352, GNorm = 3.1997, lr_0 = 6.5491e-04
Validation prc-auc = 0.253099
Epoch 255
Validation prc-auc = 0.264081
Epoch 256
Validation prc-auc = 0.267968
Epoch 257
Validation prc-auc = 0.252997
Epoch 258
Validation prc-auc = 0.242020
Epoch 259
Loss = 5.4515e-01, PNorm = 38.1393, GNorm = 1.9847, lr_0 = 6.4931e-04
Validation prc-auc = 0.254688
Epoch 260
Validation prc-auc = 0.296327
Epoch 261
Validation prc-auc = 0.339670
Epoch 262
Validation prc-auc = 0.335850
Epoch 263
Validation prc-auc = 0.287651
Epoch 264
Loss = 4.9378e-01, PNorm = 38.2208, GNorm = 3.0419, lr_0 = 6.4376e-04
Validation prc-auc = 0.282167
Epoch 265
Validation prc-auc = 0.286202
Epoch 266
Validation prc-auc = 0.314864
Epoch 267
Validation prc-auc = 0.283138
Epoch 268
Validation prc-auc = 0.263359
Epoch 269
Loss = 5.0542e-01, PNorm = 38.3006, GNorm = 1.0037, lr_0 = 6.3826e-04
Validation prc-auc = 0.264543
Epoch 270
Validation prc-auc = 0.279755
Epoch 271
Validation prc-auc = 0.283223
Epoch 272
Validation prc-auc = 0.284570
Epoch 273
Validation prc-auc = 0.264047
Epoch 274
Loss = 4.7084e-01, PNorm = 38.3990, GNorm = 0.8478, lr_0 = 6.3280e-04
Validation prc-auc = 0.263949
Epoch 275
Validation prc-auc = 0.279310
Epoch 276
Validation prc-auc = 0.282008
Epoch 277
Validation prc-auc = 0.286444
Epoch 278
Validation prc-auc = 0.262411
Epoch 279
Loss = 4.8442e-01, PNorm = 38.4891, GNorm = 1.1879, lr_0 = 6.2739e-04
Validation prc-auc = 0.244923
Epoch 280
Validation prc-auc = 0.246333
Epoch 281
Validation prc-auc = 0.270951
Epoch 282
Validation prc-auc = 0.262966
Epoch 283
Validation prc-auc = 0.255326
Epoch 284
Loss = 5.2091e-01, PNorm = 38.6100, GNorm = 1.1418, lr_0 = 6.2203e-04
Validation prc-auc = 0.252462
Epoch 285
Validation prc-auc = 0.263276
Epoch 286
Validation prc-auc = 0.269933
Epoch 287
Validation prc-auc = 0.273946
Epoch 288
Validation prc-auc = 0.262268
Epoch 289
Loss = 4.7917e-01, PNorm = 38.7257, GNorm = 1.0659, lr_0 = 6.1671e-04
Validation prc-auc = 0.258968
Epoch 290
Validation prc-auc = 0.258795
Epoch 291
Validation prc-auc = 0.261856
Epoch 292
Validation prc-auc = 0.288110
Epoch 293
Validation prc-auc = 0.299310
Epoch 294
Loss = 4.9291e-01, PNorm = 38.8292, GNorm = 1.0206, lr_0 = 6.1144e-04
Validation prc-auc = 0.304702
Epoch 295
Validation prc-auc = 0.294975
Epoch 296
Validation prc-auc = 0.287869
Epoch 297
Validation prc-auc = 0.266519
Epoch 298
Validation prc-auc = 0.266485
Epoch 299
Loss = 4.8817e-01, PNorm = 38.9283, GNorm = 0.8703, lr_0 = 6.0621e-04
Validation prc-auc = 0.274489
Model 0 best validation prc-auc = 0.509996 on epoch 14
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.351275
Ensemble test prc-auc = 0.351275
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.458465
Epoch 2
Validation prc-auc = 0.457627
Epoch 3
Validation prc-auc = 0.461089
Epoch 4
Loss = 7.3802e-01, PNorm = 33.2275, GNorm = 6.9409, lr_0 = 6.5000e-04
Validation prc-auc = 0.460415
Epoch 5
Validation prc-auc = 0.461965
Epoch 6
Validation prc-auc = 0.460087
Epoch 7
Validation prc-auc = 0.537809
Epoch 8
Validation prc-auc = 0.480914
Epoch 9
Loss = 5.8310e-01, PNorm = 33.2661, GNorm = 2.2123, lr_0 = 9.9743e-04
Validation prc-auc = 0.471692
Epoch 10
Validation prc-auc = 0.511844
Epoch 11
Validation prc-auc = 0.387329
Epoch 12
Validation prc-auc = 0.129552
Epoch 13
Validation prc-auc = 0.138332
Epoch 14
Loss = 6.5082e-01, PNorm = 33.3278, GNorm = 7.0032, lr_0 = 9.8890e-04
Validation prc-auc = 0.382979
Epoch 15
Validation prc-auc = 0.481699
Epoch 16
Validation prc-auc = 0.463095
Epoch 17
Validation prc-auc = 0.479625
Epoch 18
Validation prc-auc = 0.490646
Epoch 19
Loss = 7.3535e-01, PNorm = 33.4109, GNorm = 3.8354, lr_0 = 9.8045e-04
Validation prc-auc = 0.465008
Epoch 20
Validation prc-auc = 0.476664
Epoch 21
Validation prc-auc = 0.502408
Epoch 22
Validation prc-auc = 0.458928
Epoch 23
Validation prc-auc = 0.456442
Epoch 24
Loss = 7.8746e-01, PNorm = 33.4672, GNorm = 5.5179, lr_0 = 9.7207e-04
Validation prc-auc = 0.282629
Epoch 25
Validation prc-auc = 0.329523
Epoch 26
Validation prc-auc = 0.365514
Epoch 27
Validation prc-auc = 0.326981
Epoch 28
Validation prc-auc = 0.412195
Epoch 29
Loss = 6.0973e-01, PNorm = 33.5319, GNorm = 2.9110, lr_0 = 9.6376e-04
Validation prc-auc = 0.433094
Epoch 30
Validation prc-auc = 0.445743
Epoch 31
Validation prc-auc = 0.448579
Epoch 32
Validation prc-auc = 0.452471
Epoch 33
Validation prc-auc = 0.433060
Epoch 34
Loss = 6.6227e-01, PNorm = 33.5973, GNorm = 2.5623, lr_0 = 9.5552e-04
Validation prc-auc = 0.447485
Epoch 35
Validation prc-auc = 0.377331
Epoch 36
Validation prc-auc = 0.318868
Epoch 37
Validation prc-auc = 0.306125
Epoch 38
Validation prc-auc = 0.305180
Epoch 39
Loss = 6.3459e-01, PNorm = 33.6625, GNorm = 2.8857, lr_0 = 9.4735e-04
Validation prc-auc = 0.306288
Epoch 40
Validation prc-auc = 0.319865
Epoch 41
Validation prc-auc = 0.316426
Epoch 42
Validation prc-auc = 0.326510
Epoch 43
Validation prc-auc = 0.328161
Epoch 44
Loss = 6.6387e-01, PNorm = 33.7423, GNorm = 5.6037, lr_0 = 9.3925e-04
Validation prc-auc = 0.348104
Epoch 45
Validation prc-auc = 0.370045
Epoch 46
Validation prc-auc = 0.346818
Epoch 47
Validation prc-auc = 0.317984
Epoch 48
Validation prc-auc = 0.307051
Epoch 49
Loss = 5.7861e-01, PNorm = 33.8082, GNorm = 2.1435, lr_0 = 9.3122e-04
Validation prc-auc = 0.308050
Epoch 50
Validation prc-auc = 0.304864
Epoch 51
Validation prc-auc = 0.291574
Epoch 52
Validation prc-auc = 0.307204
Epoch 53
Validation prc-auc = 0.321171
Epoch 54
Loss = 5.7422e-01, PNorm = 33.8776, GNorm = 2.3400, lr_0 = 9.2326e-04
Validation prc-auc = 0.303541
Epoch 55
Validation prc-auc = 0.264052
Epoch 56
Validation prc-auc = 0.266457
Epoch 57
Validation prc-auc = 0.335753
Epoch 58
Validation prc-auc = 0.345357
Epoch 59
Loss = 5.5199e-01, PNorm = 33.9500, GNorm = 2.0337, lr_0 = 9.1537e-04
Validation prc-auc = 0.417663
Epoch 60
Validation prc-auc = 0.424438
Epoch 61
Validation prc-auc = 0.459396
Epoch 62
Validation prc-auc = 0.436983
Epoch 63
Validation prc-auc = 0.393050
Epoch 64
Loss = 6.2719e-01, PNorm = 34.0027, GNorm = 2.9076, lr_0 = 9.0754e-04
Validation prc-auc = 0.330282
Epoch 65
Validation prc-auc = 0.296317
Epoch 66
Validation prc-auc = 0.259764
Epoch 67
Validation prc-auc = 0.254884
Epoch 68
Validation prc-auc = 0.270350
Epoch 69
Loss = 5.5798e-01, PNorm = 34.0620, GNorm = 2.8418, lr_0 = 8.9978e-04
Validation prc-auc = 0.279150
Epoch 70
Validation prc-auc = 0.261967
Epoch 71
Validation prc-auc = 0.265634
Epoch 72
Validation prc-auc = 0.272113
Epoch 73
Validation prc-auc = 0.255465
Epoch 74
Loss = 5.8271e-01, PNorm = 34.1402, GNorm = 1.8595, lr_0 = 8.9209e-04
Validation prc-auc = 0.263749
Epoch 75
Validation prc-auc = 0.265218
Epoch 76
Validation prc-auc = 0.261524
Epoch 77
Validation prc-auc = 0.292606
Epoch 78
Validation prc-auc = 0.325133
Epoch 79
Loss = 5.8598e-01, PNorm = 34.2503, GNorm = 2.3983, lr_0 = 8.8447e-04
Validation prc-auc = 0.317658
Epoch 80
Validation prc-auc = 0.316422
Epoch 81
Validation prc-auc = 0.345932
Epoch 82
Validation prc-auc = 0.332925
Epoch 83
Validation prc-auc = 0.272662
Epoch 84
Loss = 6.1891e-01, PNorm = 34.3370, GNorm = 3.4819, lr_0 = 8.7691e-04
Validation prc-auc = 0.249132
Epoch 85
Validation prc-auc = 0.278772
Epoch 86
Validation prc-auc = 0.259883
Epoch 87
Validation prc-auc = 0.245927
Epoch 88
Validation prc-auc = 0.284918
Epoch 89
Loss = 6.2154e-01, PNorm = 34.4475, GNorm = 2.8626, lr_0 = 8.6941e-04
Validation prc-auc = 0.321454
Epoch 90
Validation prc-auc = 0.335700
Epoch 91
Validation prc-auc = 0.333965
Epoch 92
Validation prc-auc = 0.315714
Epoch 93
Validation prc-auc = 0.315706
Epoch 94
Loss = 6.4363e-01, PNorm = 34.5407, GNorm = 1.7674, lr_0 = 8.6198e-04
Validation prc-auc = 0.353822
Epoch 95
Validation prc-auc = 0.314640
Epoch 96
Validation prc-auc = 0.256477
Epoch 97
Validation prc-auc = 0.245745
Epoch 98
Validation prc-auc = 0.260129
Epoch 99
Loss = 5.4794e-01, PNorm = 34.6208, GNorm = 1.6387, lr_0 = 8.5461e-04
Validation prc-auc = 0.264290
Epoch 100
Validation prc-auc = 0.283566
Epoch 101
Validation prc-auc = 0.318135
Epoch 102
Validation prc-auc = 0.326386
Epoch 103
Validation prc-auc = 0.330168
Epoch 104
Loss = 6.5810e-01, PNorm = 34.7078, GNorm = 1.8825, lr_0 = 8.4730e-04
Validation prc-auc = 0.319825
Epoch 105
Validation prc-auc = 0.311822
Epoch 106
Validation prc-auc = 0.253033
Epoch 107
Validation prc-auc = 0.255623
Epoch 108
Validation prc-auc = 0.257512
Epoch 109
Loss = 5.4768e-01, PNorm = 34.7843, GNorm = 2.0857, lr_0 = 8.4006e-04
Validation prc-auc = 0.257510
Epoch 110
Validation prc-auc = 0.255560
Epoch 111
Validation prc-auc = 0.286282
Epoch 112
Validation prc-auc = 0.313901
Epoch 113
Validation prc-auc = 0.329775
Epoch 114
Loss = 5.1480e-01, PNorm = 34.8876, GNorm = 2.4568, lr_0 = 8.3288e-04
Validation prc-auc = 0.350708
Epoch 115
Validation prc-auc = 0.319047
Epoch 116
Validation prc-auc = 0.259786
Epoch 117
Validation prc-auc = 0.266030
Epoch 118
Validation prc-auc = 0.288744
Epoch 119
Loss = 5.1145e-01, PNorm = 34.9736, GNorm = 2.8096, lr_0 = 8.2576e-04
Validation prc-auc = 0.264116
Epoch 120
Validation prc-auc = 0.252737
Epoch 121
Validation prc-auc = 0.248574
Epoch 122
Validation prc-auc = 0.280967
Epoch 123
Validation prc-auc = 0.257800
Epoch 124
Loss = 5.5084e-01, PNorm = 35.0831, GNorm = 1.7803, lr_0 = 8.1870e-04
Validation prc-auc = 0.239677
Epoch 125
Validation prc-auc = 0.249584
Epoch 126
Validation prc-auc = 0.300801
Epoch 127
Validation prc-auc = 0.314324
Epoch 128
Validation prc-auc = 0.306316
Epoch 129
Loss = 5.6959e-01, PNorm = 35.2256, GNorm = 1.7859, lr_0 = 8.1170e-04
Validation prc-auc = 0.306911
Epoch 130
Validation prc-auc = 0.294758
Epoch 131
Validation prc-auc = 0.262129
Epoch 132
Validation prc-auc = 0.248726
Epoch 133
Validation prc-auc = 0.246754
Epoch 134
Loss = 5.4718e-01, PNorm = 35.3395, GNorm = 1.3780, lr_0 = 8.0476e-04
Validation prc-auc = 0.263885
Epoch 135
Validation prc-auc = 0.280854
Epoch 136
Validation prc-auc = 0.298048
Epoch 137
Validation prc-auc = 0.313021
Epoch 138
Validation prc-auc = 0.323748
Epoch 139
Loss = 4.9632e-01, PNorm = 35.4360, GNorm = 1.2668, lr_0 = 7.9788e-04
Validation prc-auc = 0.338137
Epoch 140
Validation prc-auc = 0.325081
Epoch 141
Validation prc-auc = 0.262352
Epoch 142
Validation prc-auc = 0.261308
Epoch 143
Validation prc-auc = 0.279930
Epoch 144
Loss = 5.7333e-01, PNorm = 35.5217, GNorm = 2.8428, lr_0 = 7.9106e-04
Validation prc-auc = 0.301176
Epoch 145
Validation prc-auc = 0.305619
Epoch 146
Validation prc-auc = 0.320934
Epoch 147
Validation prc-auc = 0.316028
Epoch 148
Validation prc-auc = 0.340300
Epoch 149
Loss = 5.2615e-01, PNorm = 35.6190, GNorm = 1.9081, lr_0 = 7.8430e-04
Validation prc-auc = 0.359258
Epoch 150
Validation prc-auc = 0.334125
Epoch 151
Validation prc-auc = 0.322578
Epoch 152
Validation prc-auc = 0.328811
Epoch 153
Validation prc-auc = 0.312665
Epoch 154
Loss = 5.3537e-01, PNorm = 35.6832, GNorm = 1.8390, lr_0 = 7.7759e-04
Validation prc-auc = 0.274849
Epoch 155
Validation prc-auc = 0.252851
Epoch 156
Validation prc-auc = 0.265534
Epoch 157
Validation prc-auc = 0.283059
Epoch 158
Validation prc-auc = 0.297042
Epoch 159
Loss = 5.0927e-01, PNorm = 35.7662, GNorm = 1.1752, lr_0 = 7.7095e-04
Validation prc-auc = 0.308799
Epoch 160
Validation prc-auc = 0.324874
Epoch 161
Validation prc-auc = 0.326476
Epoch 162
Validation prc-auc = 0.329440
Epoch 163
Validation prc-auc = 0.325333
Epoch 164
Loss = 5.6491e-01, PNorm = 35.8484, GNorm = 2.4652, lr_0 = 7.6436e-04
Validation prc-auc = 0.327394
Epoch 165
Validation prc-auc = 0.282312
Epoch 166
Validation prc-auc = 0.272873
Epoch 167
Validation prc-auc = 0.251110
Epoch 168
Validation prc-auc = 0.248421
Epoch 169
Loss = 5.2883e-01, PNorm = 35.9405, GNorm = 1.4843, lr_0 = 7.5782e-04
Validation prc-auc = 0.266272
Epoch 170
Validation prc-auc = 0.315313
Epoch 171
Validation prc-auc = 0.334549
Epoch 172
Validation prc-auc = 0.325687
Epoch 173
Validation prc-auc = 0.323852
Epoch 174
Loss = 5.5542e-01, PNorm = 36.0559, GNorm = 0.9774, lr_0 = 7.5134e-04
Validation prc-auc = 0.310057
Epoch 175
Validation prc-auc = 0.287845
Epoch 176
Validation prc-auc = 0.261314
Epoch 177
Validation prc-auc = 0.255245
Epoch 178
Validation prc-auc = 0.255463
Epoch 179
Loss = 5.1378e-01, PNorm = 36.1572, GNorm = 1.4539, lr_0 = 7.4492e-04
Validation prc-auc = 0.250611
Epoch 180
Validation prc-auc = 0.255580
Epoch 181
Validation prc-auc = 0.262575
Epoch 182
Validation prc-auc = 0.270481
Epoch 183
Validation prc-auc = 0.264096
Epoch 184
Loss = 5.5454e-01, PNorm = 36.2877, GNorm = 2.0831, lr_0 = 7.3855e-04
Validation prc-auc = 0.261845
Epoch 185
Validation prc-auc = 0.270326
Epoch 186
Validation prc-auc = 0.274601
Epoch 187
Validation prc-auc = 0.275703
Epoch 188
Validation prc-auc = 0.257480
Epoch 189
Loss = 5.7044e-01, PNorm = 36.4121, GNorm = 1.2773, lr_0 = 7.3224e-04
Validation prc-auc = 0.257233
Epoch 190
Validation prc-auc = 0.257887
Epoch 191
Validation prc-auc = 0.260777
Epoch 192
Validation prc-auc = 0.270306
Epoch 193
Validation prc-auc = 0.267797
Epoch 194
Loss = 5.4831e-01, PNorm = 36.5559, GNorm = 2.3587, lr_0 = 7.2598e-04
Validation prc-auc = 0.277344
Epoch 195
Validation prc-auc = 0.272291
Epoch 196
Validation prc-auc = 0.270336
Epoch 197
Validation prc-auc = 0.267699
Epoch 198
Validation prc-auc = 0.267387
Epoch 199
Loss = 5.1214e-01, PNorm = 36.6563, GNorm = 1.4208, lr_0 = 7.1977e-04
Validation prc-auc = 0.284980
Epoch 200
Validation prc-auc = 0.322088
Epoch 201
Validation prc-auc = 0.328857
Epoch 202
Validation prc-auc = 0.320470
Epoch 203
Validation prc-auc = 0.335427
Epoch 204
Loss = 5.4738e-01, PNorm = 36.7324, GNorm = 1.3656, lr_0 = 7.1362e-04
Validation prc-auc = 0.314972
Epoch 205
Validation prc-auc = 0.281995
Epoch 206
Validation prc-auc = 0.265097
Epoch 207
Validation prc-auc = 0.279279
Epoch 208
Validation prc-auc = 0.314587
Epoch 209
Loss = 4.8512e-01, PNorm = 36.8426, GNorm = 1.1588, lr_0 = 7.0752e-04
Validation prc-auc = 0.333137
Epoch 210
Validation prc-auc = 0.346253
Epoch 211
Validation prc-auc = 0.332605
Epoch 212
Validation prc-auc = 0.277260
Epoch 213
Validation prc-auc = 0.254348
Epoch 214
Loss = 5.2782e-01, PNorm = 36.9299, GNorm = 2.4380, lr_0 = 7.0147e-04
Validation prc-auc = 0.203398
Epoch 215
Validation prc-auc = 0.252209
Epoch 216
Validation prc-auc = 0.245875
Epoch 217
Validation prc-auc = 0.262718
Epoch 218
Validation prc-auc = 0.286926
Epoch 219
Loss = 5.8539e-01, PNorm = 37.0649, GNorm = 1.0501, lr_0 = 6.9548e-04
Validation prc-auc = 0.263954
Epoch 220
Validation prc-auc = 0.239350
Epoch 221
Validation prc-auc = 0.242202
Epoch 222
Validation prc-auc = 0.248059
Epoch 223
Validation prc-auc = 0.256992
Epoch 224
Loss = 5.5673e-01, PNorm = 37.1846, GNorm = 1.4802, lr_0 = 6.8953e-04
Validation prc-auc = 0.254368
Epoch 225
Validation prc-auc = 0.246712
Epoch 226
Validation prc-auc = 0.249264
Epoch 227
Validation prc-auc = 0.255054
Epoch 228
Validation prc-auc = 0.257743
Epoch 229
Loss = 4.9421e-01, PNorm = 37.3408, GNorm = 1.1160, lr_0 = 6.8364e-04
Validation prc-auc = 0.258031
Epoch 230
Validation prc-auc = 0.248928
Epoch 231
Validation prc-auc = 0.248652
Epoch 232
Validation prc-auc = 0.269538
Epoch 233
Validation prc-auc = 0.183482
Epoch 234
Loss = 5.2865e-01, PNorm = 37.4596, GNorm = 1.7099, lr_0 = 6.7779e-04
Validation prc-auc = 0.188794
Epoch 235
Validation prc-auc = 0.255342
Epoch 236
Validation prc-auc = 0.244011
Epoch 237
Validation prc-auc = 0.253213
Epoch 238
Validation prc-auc = 0.284131
Epoch 239
Loss = 5.3605e-01, PNorm = 37.5934, GNorm = 1.0761, lr_0 = 6.7200e-04
Validation prc-auc = 0.308936
Epoch 240
Validation prc-auc = 0.302761
Epoch 241
Validation prc-auc = 0.281392
Epoch 242
Validation prc-auc = 0.268392
Epoch 243
Validation prc-auc = 0.268249
Epoch 244
Loss = 5.1201e-01, PNorm = 37.6964, GNorm = 2.2629, lr_0 = 6.6625e-04
Validation prc-auc = 0.271171
Epoch 245
Validation prc-auc = 0.297133
Epoch 246
Validation prc-auc = 0.297144
Epoch 247
Validation prc-auc = 0.283399
Epoch 248
Validation prc-auc = 0.262176
Epoch 249
Loss = 5.1280e-01, PNorm = 37.7810, GNorm = 1.6654, lr_0 = 6.6056e-04
Validation prc-auc = 0.248853
Epoch 250
Validation prc-auc = 0.261610
Epoch 251
Validation prc-auc = 0.287371
Epoch 252
Validation prc-auc = 0.283450
Epoch 253
Validation prc-auc = 0.274248
Epoch 254
Loss = 5.1075e-01, PNorm = 37.8569, GNorm = 1.3488, lr_0 = 6.5491e-04
Validation prc-auc = 0.257408
Epoch 255
Validation prc-auc = 0.251404
Epoch 256
Validation prc-auc = 0.261621
Epoch 257
Validation prc-auc = 0.274297
Epoch 258
Validation prc-auc = 0.286447
Epoch 259
Loss = 4.9716e-01, PNorm = 37.9515, GNorm = 2.0696, lr_0 = 6.4931e-04
Validation prc-auc = 0.282397
Epoch 260
Validation prc-auc = 0.284919
Epoch 261
Validation prc-auc = 0.324630
Epoch 262
Validation prc-auc = 0.336193
Epoch 263
Validation prc-auc = 0.352448
Epoch 264
Loss = 5.0802e-01, PNorm = 38.0486, GNorm = 1.4765, lr_0 = 6.4376e-04
Validation prc-auc = 0.349863
Epoch 265
Validation prc-auc = 0.336547
Epoch 266
Validation prc-auc = 0.317605
Epoch 267
Validation prc-auc = 0.287673
Epoch 268
Validation prc-auc = 0.281289
Epoch 269
Loss = 5.2080e-01, PNorm = 38.1293, GNorm = 1.4339, lr_0 = 6.3826e-04
Validation prc-auc = 0.275428
Epoch 270
Validation prc-auc = 0.266025
Epoch 271
Validation prc-auc = 0.263626
Epoch 272
Validation prc-auc = 0.265800
Epoch 273
Validation prc-auc = 0.302168
Epoch 274
Loss = 4.8865e-01, PNorm = 38.2130, GNorm = 1.7368, lr_0 = 6.3280e-04
Validation prc-auc = 0.320336
Epoch 275
Validation prc-auc = 0.313022
Epoch 276
Validation prc-auc = 0.279403
Epoch 277
Validation prc-auc = 0.260720
Epoch 278
Validation prc-auc = 0.255796
Epoch 279
Loss = 5.0269e-01, PNorm = 38.2863, GNorm = 1.0172, lr_0 = 6.2739e-04
Validation prc-auc = 0.259098
Epoch 280
Validation prc-auc = 0.242019
Epoch 281
Validation prc-auc = 0.248623
Epoch 282
Validation prc-auc = 0.246600
Epoch 283
Validation prc-auc = 0.246306
Epoch 284
Loss = 5.1872e-01, PNorm = 38.4044, GNorm = 1.1958, lr_0 = 6.2203e-04
Validation prc-auc = 0.267673
Epoch 285
Validation prc-auc = 0.293976
Epoch 286
Validation prc-auc = 0.294099
Epoch 287
Validation prc-auc = 0.267211
Epoch 288
Validation prc-auc = 0.256981
Epoch 289
Loss = 5.1507e-01, PNorm = 38.5231, GNorm = 0.8936, lr_0 = 6.1671e-04
Validation prc-auc = 0.266966
Epoch 290
Validation prc-auc = 0.289983
Epoch 291
Validation prc-auc = 0.310127
Epoch 292
Validation prc-auc = 0.299221
Epoch 293
Validation prc-auc = 0.266449
Epoch 294
Loss = 5.3665e-01, PNorm = 38.6255, GNorm = 1.6390, lr_0 = 6.1144e-04
Validation prc-auc = 0.254306
Epoch 295
Validation prc-auc = 0.256913
Epoch 296
Validation prc-auc = 0.269608
Epoch 297
Validation prc-auc = 0.271396
Epoch 298
Validation prc-auc = 0.266118
Epoch 299
Loss = 4.8650e-01, PNorm = 38.7265, GNorm = 1.1489, lr_0 = 6.0621e-04
Validation prc-auc = 0.260106
Model 0 best validation prc-auc = 0.537809 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.428876
Ensemble test prc-auc = 0.428876
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.459733
Epoch 1
Validation prc-auc = 0.458251
Epoch 2
Validation prc-auc = 0.464586
Epoch 3
Validation prc-auc = 0.461181
Epoch 4
Loss = 7.9843e-01, PNorm = 33.2276, GNorm = 6.6745, lr_0 = 6.5000e-04
Validation prc-auc = 0.513511
Epoch 5
Validation prc-auc = 0.459949
Epoch 6
Validation prc-auc = 0.460275
Epoch 7
Validation prc-auc = 0.486112
Epoch 8
Validation prc-auc = 0.457765
Epoch 9
Loss = 6.8843e-01, PNorm = 33.2681, GNorm = 3.8124, lr_0 = 9.9743e-04
Validation prc-auc = 0.399759
Epoch 10
Validation prc-auc = 0.474254
Epoch 11
Validation prc-auc = 0.459681
Epoch 12
Validation prc-auc = 0.466774
Epoch 13
Validation prc-auc = 0.463125
Epoch 14
Loss = 7.8958e-01, PNorm = 33.3426, GNorm = 6.3330, lr_0 = 9.8890e-04
Validation prc-auc = 0.459735
Epoch 15
Validation prc-auc = 0.156806
Epoch 16
Validation prc-auc = 0.318025
Epoch 17
Validation prc-auc = 0.348807
Epoch 18
Validation prc-auc = 0.479594
Epoch 19
Loss = 6.8911e-01, PNorm = 33.4233, GNorm = 3.8082, lr_0 = 9.8045e-04
Validation prc-auc = 0.452858
Epoch 20
Validation prc-auc = 0.390225
Epoch 21
Validation prc-auc = 0.314307
Epoch 22
Validation prc-auc = 0.294397
Epoch 23
Validation prc-auc = 0.294951
Epoch 24
Loss = 5.5018e-01, PNorm = 33.4977, GNorm = 4.4456, lr_0 = 9.7207e-04
Validation prc-auc = 0.325349
Epoch 25
Validation prc-auc = 0.412118
Epoch 26
Validation prc-auc = 0.447124
Epoch 27
Validation prc-auc = 0.391273
Epoch 28
Validation prc-auc = 0.375227
Epoch 29
Loss = 6.0539e-01, PNorm = 33.5655, GNorm = 2.4741, lr_0 = 9.6376e-04
Validation prc-auc = 0.309452
Epoch 30
Validation prc-auc = 0.321481
Epoch 31
Validation prc-auc = 0.305196
Epoch 32
Validation prc-auc = 0.304824
Epoch 33
Validation prc-auc = 0.320323
Epoch 34
Loss = 6.3910e-01, PNorm = 33.6431, GNorm = 5.8722, lr_0 = 9.5552e-04
Validation prc-auc = 0.351178
Epoch 35
Validation prc-auc = 0.297785
Epoch 36
Validation prc-auc = 0.304173
Epoch 37
Validation prc-auc = 0.329885
Epoch 38
Validation prc-auc = 0.368992
Epoch 39
Loss = 6.8813e-01, PNorm = 33.7468, GNorm = 5.9809, lr_0 = 9.4735e-04
Validation prc-auc = 0.457753
Epoch 40
Validation prc-auc = 0.475449
Epoch 41
Validation prc-auc = 0.444913
Epoch 42
Validation prc-auc = 0.432542
Epoch 43
Validation prc-auc = 0.325514
Epoch 44
Loss = 5.5279e-01, PNorm = 33.8266, GNorm = 3.7779, lr_0 = 9.3925e-04
Validation prc-auc = 0.290305
Epoch 45
Validation prc-auc = 0.318440
Epoch 46
Validation prc-auc = 0.304384
Epoch 47
Validation prc-auc = 0.277119
Epoch 48
Validation prc-auc = 0.292385
Epoch 49
Loss = 5.3638e-01, PNorm = 33.9074, GNorm = 1.4838, lr_0 = 9.3122e-04
Validation prc-auc = 0.304857
Epoch 50
Validation prc-auc = 0.323061
Epoch 51
Validation prc-auc = 0.288006
Epoch 52
Validation prc-auc = 0.267987
Epoch 53
Validation prc-auc = 0.301544
Epoch 54
Loss = 6.6251e-01, PNorm = 33.9864, GNorm = 5.4243, lr_0 = 9.2326e-04
Validation prc-auc = 0.259098
Epoch 55
Validation prc-auc = 0.312360
Epoch 56
Validation prc-auc = 0.276714
Epoch 57
Validation prc-auc = 0.249356
Epoch 58
Validation prc-auc = 0.250057
Epoch 59
Loss = 5.8268e-01, PNorm = 34.0765, GNorm = 1.6226, lr_0 = 9.1537e-04
Validation prc-auc = 0.269930
Epoch 60
Validation prc-auc = 0.281051
Epoch 61
Validation prc-auc = 0.285912
Epoch 62
Validation prc-auc = 0.325728
Epoch 63
Validation prc-auc = 0.379218
Epoch 64
Loss = 5.4053e-01, PNorm = 34.1848, GNorm = 1.9955, lr_0 = 9.0754e-04
Validation prc-auc = 0.392446
Epoch 65
Validation prc-auc = 0.375743
Epoch 66
Validation prc-auc = 0.367331
Epoch 67
Validation prc-auc = 0.318982
Epoch 68
Validation prc-auc = 0.261564
Epoch 69
Loss = 5.1093e-01, PNorm = 34.2633, GNorm = 1.6609, lr_0 = 8.9978e-04
Validation prc-auc = 0.324775
Epoch 70
Validation prc-auc = 0.328697
Epoch 71
Validation prc-auc = 0.301754
Epoch 72
Validation prc-auc = 0.296206
Epoch 73
Validation prc-auc = 0.314998
Epoch 74
Loss = 5.2369e-01, PNorm = 34.3695, GNorm = 2.1932, lr_0 = 8.9209e-04
Validation prc-auc = 0.347705
Epoch 75
Validation prc-auc = 0.421581
Epoch 76
Validation prc-auc = 0.445355
Epoch 77
Validation prc-auc = 0.459312
Epoch 78
Validation prc-auc = 0.458397
Epoch 79
Loss = 5.0344e-01, PNorm = 34.4684, GNorm = 1.6051, lr_0 = 8.8447e-04
Validation prc-auc = 0.447693
Epoch 80
Validation prc-auc = 0.458053
Epoch 81
Validation prc-auc = 0.448304
Epoch 82
Validation prc-auc = 0.374746
Epoch 83
Validation prc-auc = 0.299989
Epoch 84
Loss = 5.8970e-01, PNorm = 34.5298, GNorm = 3.1886, lr_0 = 8.7691e-04
Validation prc-auc = 0.201845
Epoch 85
Validation prc-auc = 0.248982
Epoch 86
Validation prc-auc = 0.265593
Epoch 87
Validation prc-auc = 0.258987
Epoch 88
Validation prc-auc = 0.257264
Epoch 89
Loss = 5.5440e-01, PNorm = 34.6508, GNorm = 1.3870, lr_0 = 8.6941e-04
Validation prc-auc = 0.274168
Epoch 90
Validation prc-auc = 0.273742
Epoch 91
Validation prc-auc = 0.259581
Epoch 92
Validation prc-auc = 0.255323
Epoch 93
Validation prc-auc = 0.265471
Epoch 94
Loss = 5.3303e-01, PNorm = 34.7407, GNorm = 1.3132, lr_0 = 8.6198e-04
Validation prc-auc = 0.283499
Epoch 95
Validation prc-auc = 0.284868
Epoch 96
Validation prc-auc = 0.249978
Epoch 97
Validation prc-auc = 0.291457
Epoch 98
Validation prc-auc = 0.310243
Epoch 99
Loss = 5.7326e-01, PNorm = 34.8353, GNorm = 1.4950, lr_0 = 8.5461e-04
Validation prc-auc = 0.314242
Epoch 100
Validation prc-auc = 0.306464
Epoch 101
Validation prc-auc = 0.304883
Epoch 102
Validation prc-auc = 0.336914
Epoch 103
Validation prc-auc = 0.385814
Epoch 104
Loss = 5.5806e-01, PNorm = 34.9765, GNorm = 1.3405, lr_0 = 8.4730e-04
Validation prc-auc = 0.409274
Epoch 105
Validation prc-auc = 0.395004
Epoch 106
Validation prc-auc = 0.388901
Epoch 107
Validation prc-auc = 0.364111
Epoch 108
Validation prc-auc = 0.335081
Epoch 109
Loss = 5.4725e-01, PNorm = 35.0739, GNorm = 1.9156, lr_0 = 8.4006e-04
Validation prc-auc = 0.327640
Epoch 110
Validation prc-auc = 0.284466
Epoch 111
Validation prc-auc = 0.262103
Epoch 112
Validation prc-auc = 0.262032
Epoch 113
Validation prc-auc = 0.270667
Epoch 114
Loss = 5.1758e-01, PNorm = 35.1575, GNorm = 1.4116, lr_0 = 8.3288e-04
Validation prc-auc = 0.276170
Epoch 115
Validation prc-auc = 0.267393
Epoch 116
Validation prc-auc = 0.252973
Epoch 117
Validation prc-auc = 0.251045
Epoch 118
Validation prc-auc = 0.296680
Epoch 119
Loss = 5.7839e-01, PNorm = 35.2555, GNorm = 1.8946, lr_0 = 8.2576e-04
Validation prc-auc = 0.292701
Epoch 120
Validation prc-auc = 0.278257
Epoch 121
Validation prc-auc = 0.278317
Epoch 122
Validation prc-auc = 0.287285
Epoch 123
Validation prc-auc = 0.303704
Epoch 124
Loss = 5.5674e-01, PNorm = 35.3458, GNorm = 2.0648, lr_0 = 8.1870e-04
Validation prc-auc = 0.276042
Epoch 125
Validation prc-auc = 0.280530
Epoch 126
Validation prc-auc = 0.313670
Epoch 127
Validation prc-auc = 0.316611
Epoch 128
Validation prc-auc = 0.283572
Epoch 129
Loss = 5.3611e-01, PNorm = 35.4292, GNorm = 1.5291, lr_0 = 8.1170e-04
Validation prc-auc = 0.256204
Epoch 130
Validation prc-auc = 0.265680
Epoch 131
Validation prc-auc = 0.266921
Epoch 132
Validation prc-auc = 0.291619
Epoch 133
Validation prc-auc = 0.314352
Epoch 134
Loss = 5.0380e-01, PNorm = 35.5219, GNorm = 2.0771, lr_0 = 8.0476e-04
Validation prc-auc = 0.326934
Epoch 135
Validation prc-auc = 0.343406
Epoch 136
Validation prc-auc = 0.338798
Epoch 137
Validation prc-auc = 0.323475
Epoch 138
Validation prc-auc = 0.313974
Epoch 139
Loss = 5.8046e-01, PNorm = 35.5975, GNorm = 3.1306, lr_0 = 7.9788e-04
Validation prc-auc = 0.312784
Epoch 140
Validation prc-auc = 0.348372
Epoch 141
Validation prc-auc = 0.311138
Epoch 142
Validation prc-auc = 0.250184
Epoch 143
Validation prc-auc = 0.243620
Epoch 144
Loss = 5.6110e-01, PNorm = 35.6675, GNorm = 1.1986, lr_0 = 7.9106e-04
Validation prc-auc = 0.262697
Epoch 145
Validation prc-auc = 0.297983
Epoch 146
Validation prc-auc = 0.273914
Epoch 147
Validation prc-auc = 0.303319
Epoch 148
Validation prc-auc = 0.321707
Epoch 149
Loss = 5.1980e-01, PNorm = 35.7689, GNorm = 1.3109, lr_0 = 7.8430e-04
Validation prc-auc = 0.350878
Epoch 150
Validation prc-auc = 0.311503
Epoch 151
Validation prc-auc = 0.258848
Epoch 152
Validation prc-auc = 0.248430
Epoch 153
Validation prc-auc = 0.268251
Epoch 154
Loss = 5.1539e-01, PNorm = 35.8696, GNorm = 2.0165, lr_0 = 7.7759e-04
Validation prc-auc = 0.275974
Epoch 155
Validation prc-auc = 0.272049
Epoch 156
Validation prc-auc = 0.260224
Epoch 157
Validation prc-auc = 0.279289
Epoch 158
Validation prc-auc = 0.294915
Epoch 159
Loss = 4.7895e-01, PNorm = 35.9728, GNorm = 1.5758, lr_0 = 7.7095e-04
Validation prc-auc = 0.318830
Epoch 160
Validation prc-auc = 0.292603
Epoch 161
Validation prc-auc = 0.279676
Epoch 162
Validation prc-auc = 0.283207
Epoch 163
Validation prc-auc = 0.284927
Epoch 164
Loss = 4.9963e-01, PNorm = 36.0752, GNorm = 1.1993, lr_0 = 7.6436e-04
Validation prc-auc = 0.258049
Epoch 165
Validation prc-auc = 0.255651
Epoch 166
Validation prc-auc = 0.272252
Epoch 167
Validation prc-auc = 0.291183
Epoch 168
Validation prc-auc = 0.314421
Epoch 169
Loss = 5.2599e-01, PNorm = 36.1968, GNorm = 1.2296, lr_0 = 7.5782e-04
Validation prc-auc = 0.300973
Epoch 170
Validation prc-auc = 0.257821
Epoch 171
Validation prc-auc = 0.251714
Epoch 172
Validation prc-auc = 0.267104
Epoch 173
Validation prc-auc = 0.266667
Epoch 174
Loss = 5.0249e-01, PNorm = 36.3313, GNorm = 1.3744, lr_0 = 7.5134e-04
Validation prc-auc = 0.264917
Epoch 175
Validation prc-auc = 0.256427
Epoch 176
Validation prc-auc = 0.254313
Epoch 177
Validation prc-auc = 0.264804
Epoch 178
Validation prc-auc = 0.262329
Epoch 179
Loss = 5.0971e-01, PNorm = 36.4648, GNorm = 1.6875, lr_0 = 7.4492e-04
Validation prc-auc = 0.258295
Epoch 180
Validation prc-auc = 0.268904
Epoch 181
Validation prc-auc = 0.263417
Epoch 182
Validation prc-auc = 0.263655
Epoch 183
Validation prc-auc = 0.248407
Epoch 184
Loss = 5.0865e-01, PNorm = 36.5937, GNorm = 1.7589, lr_0 = 7.3855e-04
Validation prc-auc = 0.248545
Epoch 185
Validation prc-auc = 0.272688
Epoch 186
Validation prc-auc = 0.291209
Epoch 187
Validation prc-auc = 0.319051
Epoch 188
Validation prc-auc = 0.336260
Epoch 189
Loss = 4.8857e-01, PNorm = 36.7019, GNorm = 1.3210, lr_0 = 7.3224e-04
Validation prc-auc = 0.324877
Epoch 190
Validation prc-auc = 0.323321
Epoch 191
Validation prc-auc = 0.324883
Epoch 192
Validation prc-auc = 0.324779
Epoch 193
Validation prc-auc = 0.332566
Epoch 194
Loss = 5.4846e-01, PNorm = 36.7798, GNorm = 2.8873, lr_0 = 7.2598e-04
Validation prc-auc = 0.281223
Epoch 195
Validation prc-auc = 0.264941
Epoch 196
Validation prc-auc = 0.271871
Epoch 197
Validation prc-auc = 0.230872
Epoch 198
Validation prc-auc = 0.246891
Epoch 199
Loss = 5.3441e-01, PNorm = 36.8852, GNorm = 1.2337, lr_0 = 7.1977e-04
Validation prc-auc = 0.250146
Epoch 200
Validation prc-auc = 0.287190
Epoch 201
Validation prc-auc = 0.340588
Epoch 202
Validation prc-auc = 0.343825
Epoch 203
Validation prc-auc = 0.332406
Epoch 204
Loss = 5.6062e-01, PNorm = 36.9962, GNorm = 1.3194, lr_0 = 7.1362e-04
Validation prc-auc = 0.327814
Epoch 205
Validation prc-auc = 0.329974
Epoch 206
Validation prc-auc = 0.330186
Epoch 207
Validation prc-auc = 0.315548
Epoch 208
Validation prc-auc = 0.281864
Epoch 209
Loss = 5.0717e-01, PNorm = 37.0631, GNorm = 2.8957, lr_0 = 7.0752e-04
Validation prc-auc = 0.267772
Epoch 210
Validation prc-auc = 0.245427
Epoch 211
Validation prc-auc = 0.240914
Epoch 212
Validation prc-auc = 0.260594
Epoch 213
Validation prc-auc = 0.292101
Epoch 214
Loss = 5.2187e-01, PNorm = 37.1705, GNorm = 2.8268, lr_0 = 7.0147e-04
Validation prc-auc = 0.283956
Epoch 215
Validation prc-auc = 0.277581
Epoch 216
Validation prc-auc = 0.298250
Epoch 217
Validation prc-auc = 0.292703
Epoch 218
Validation prc-auc = 0.270268
Epoch 219
Loss = 5.2861e-01, PNorm = 37.2777, GNorm = 1.3683, lr_0 = 6.9548e-04
Validation prc-auc = 0.246072
Epoch 220
Validation prc-auc = 0.259415
Epoch 221
Validation prc-auc = 0.283163
Epoch 222
Validation prc-auc = 0.323817
Epoch 223
Validation prc-auc = 0.346626
Epoch 224
Loss = 4.8465e-01, PNorm = 37.4041, GNorm = 1.3528, lr_0 = 6.8953e-04
Validation prc-auc = 0.343667
Epoch 225
Validation prc-auc = 0.323702
Epoch 226
Validation prc-auc = 0.301192
Epoch 227
Validation prc-auc = 0.257540
Epoch 228
Validation prc-auc = 0.192851
Epoch 229
Loss = 5.1033e-01, PNorm = 37.4994, GNorm = 1.4069, lr_0 = 6.8364e-04
Validation prc-auc = 0.182714
Epoch 230
Validation prc-auc = 0.252429
Epoch 231
Validation prc-auc = 0.241836
Epoch 232
Validation prc-auc = 0.266170
Epoch 233
Validation prc-auc = 0.291024
Epoch 234
Loss = 5.1063e-01, PNorm = 37.6090, GNorm = 1.2354, lr_0 = 6.7779e-04
Validation prc-auc = 0.282662
Epoch 235
Validation prc-auc = 0.263673
Epoch 236
Validation prc-auc = 0.252941
Epoch 237
Validation prc-auc = 0.248698
Epoch 238
Validation prc-auc = 0.260109
Epoch 239
Loss = 4.7961e-01, PNorm = 37.6965, GNorm = 1.2290, lr_0 = 6.7200e-04
Validation prc-auc = 0.266227
Epoch 240
Validation prc-auc = 0.263023
Epoch 241
Validation prc-auc = 0.252230
Epoch 242
Validation prc-auc = 0.251916
Epoch 243
Validation prc-auc = 0.247918
Epoch 244
Loss = 4.6450e-01, PNorm = 37.8055, GNorm = 1.4155, lr_0 = 6.6625e-04
Validation prc-auc = 0.253307
Epoch 245
Validation prc-auc = 0.257405
Epoch 246
Validation prc-auc = 0.262967
Epoch 247
Validation prc-auc = 0.267757
Epoch 248
Validation prc-auc = 0.261609
Epoch 249
Loss = 5.0222e-01, PNorm = 37.9164, GNorm = 1.5954, lr_0 = 6.6056e-04
Validation prc-auc = 0.253167
Epoch 250
Validation prc-auc = 0.240386
Epoch 251
Validation prc-auc = 0.255087
Epoch 252
Validation prc-auc = 0.264674
Epoch 253
Validation prc-auc = 0.312913
Epoch 254
Loss = 4.6142e-01, PNorm = 38.0493, GNorm = 1.2201, lr_0 = 6.5491e-04
Validation prc-auc = 0.331914
Epoch 255
Validation prc-auc = 0.337330
Epoch 256
Validation prc-auc = 0.340905
Epoch 257
Validation prc-auc = 0.324353
Epoch 258
Validation prc-auc = 0.308256
Epoch 259
Loss = 5.1954e-01, PNorm = 38.1553, GNorm = 1.5162, lr_0 = 6.4931e-04
Validation prc-auc = 0.307490
Epoch 260
Validation prc-auc = 0.321824
Epoch 261
Validation prc-auc = 0.316291
Epoch 262
Validation prc-auc = 0.310377
Epoch 263
Validation prc-auc = 0.283490
Epoch 264
Loss = 4.8252e-01, PNorm = 38.2527, GNorm = 1.6312, lr_0 = 6.4376e-04
Validation prc-auc = 0.270276
Epoch 265
Validation prc-auc = 0.270572
Epoch 266
Validation prc-auc = 0.276334
Epoch 267
Validation prc-auc = 0.259112
Epoch 268
Validation prc-auc = 0.249501
Epoch 269
Loss = 4.8904e-01, PNorm = 38.3584, GNorm = 1.2570, lr_0 = 6.3826e-04
Validation prc-auc = 0.248353
Epoch 270
Validation prc-auc = 0.252329
Epoch 271
Validation prc-auc = 0.259884
Epoch 272
Validation prc-auc = 0.269629
Epoch 273
Validation prc-auc = 0.289107
Epoch 274
Loss = 5.4894e-01, PNorm = 38.4598, GNorm = 1.6048, lr_0 = 6.3280e-04
Validation prc-auc = 0.298448
Epoch 275
Validation prc-auc = 0.304769
Epoch 276
Validation prc-auc = 0.312950
Epoch 277
Validation prc-auc = 0.309298
Epoch 278
Validation prc-auc = 0.285530
Epoch 279
Loss = 4.9731e-01, PNorm = 38.5255, GNorm = 1.3040, lr_0 = 6.2739e-04
Validation prc-auc = 0.252186
Epoch 280
Validation prc-auc = 0.254488
Epoch 281
Validation prc-auc = 0.260425
Epoch 282
Validation prc-auc = 0.288600
Epoch 283
Validation prc-auc = 0.321690
Epoch 284
Loss = 5.6182e-01, PNorm = 38.6241, GNorm = 2.7258, lr_0 = 6.2203e-04
Validation prc-auc = 0.328371
Epoch 285
Validation prc-auc = 0.313173
Epoch 286
Validation prc-auc = 0.320820
Epoch 287
Validation prc-auc = 0.331190
Epoch 288
Validation prc-auc = 0.333695
Epoch 289
Loss = 5.6440e-01, PNorm = 38.7049, GNorm = 1.3623, lr_0 = 6.1671e-04
Validation prc-auc = 0.335971
Epoch 290
Validation prc-auc = 0.298119
Epoch 291
Validation prc-auc = 0.243716
Epoch 292
Validation prc-auc = 0.222137
Epoch 293
Validation prc-auc = 0.224808
Epoch 294
Loss = 5.2512e-01, PNorm = 38.7961, GNorm = 1.2744, lr_0 = 6.1144e-04
Validation prc-auc = 0.252820
Epoch 295
Validation prc-auc = 0.259204
Epoch 296
Validation prc-auc = 0.282390
Epoch 297
Validation prc-auc = 0.280992
Epoch 298
Validation prc-auc = 0.262220
Epoch 299
Loss = 5.1563e-01, PNorm = 38.9096, GNorm = 1.3782, lr_0 = 6.0621e-04
Validation prc-auc = 0.254208
Model 0 best validation prc-auc = 0.513511 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.432454
Ensemble test prc-auc = 0.432454
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456337
Epoch 1
Validation prc-auc = 0.459030
Epoch 2
Validation prc-auc = 0.456623
Epoch 3
Validation prc-auc = 0.461277
Epoch 4
Loss = 1.0300e+00, PNorm = 33.2246, GNorm = 4.1043, lr_0 = 6.5000e-04
Validation prc-auc = 0.461079
Epoch 5
Validation prc-auc = 0.510486
Epoch 6
Validation prc-auc = 0.460402
Epoch 7
Validation prc-auc = 0.474527
Epoch 8
Validation prc-auc = 0.139940
Epoch 9
Loss = 7.9556e-01, PNorm = 33.2668, GNorm = 4.6319, lr_0 = 9.9743e-04
Validation prc-auc = 0.464290
Epoch 10
Validation prc-auc = 0.467401
Epoch 11
Validation prc-auc = 0.114479
Epoch 12
Validation prc-auc = 0.464132
Epoch 13
Validation prc-auc = 0.465891
Epoch 14
Loss = 7.1742e-01, PNorm = 33.3462, GNorm = 7.4478, lr_0 = 9.8890e-04
Validation prc-auc = 0.480474
Epoch 15
Validation prc-auc = 0.485242
Epoch 16
Validation prc-auc = 0.447890
Epoch 17
Validation prc-auc = 0.334766
Epoch 18
Validation prc-auc = 0.339148
Epoch 19
Loss = 6.5863e-01, PNorm = 33.4203, GNorm = 6.0257, lr_0 = 9.8045e-04
Validation prc-auc = 0.309897
Epoch 20
Validation prc-auc = 0.318095
Epoch 21
Validation prc-auc = 0.450967
Epoch 22
Validation prc-auc = 0.468617
Epoch 23
Validation prc-auc = 0.475555
Epoch 24
Loss = 5.3201e-01, PNorm = 33.5114, GNorm = 3.3261, lr_0 = 9.7207e-04
Validation prc-auc = 0.457702
Epoch 25
Validation prc-auc = 0.457068
Epoch 26
Validation prc-auc = 0.458122
Epoch 27
Validation prc-auc = 0.476243
Epoch 28
Validation prc-auc = 0.476829
Epoch 29
Loss = 5.3880e-01, PNorm = 33.5671, GNorm = 2.3775, lr_0 = 9.6376e-04
Validation prc-auc = 0.456615
Epoch 30
Validation prc-auc = 0.458584
Epoch 31
Validation prc-auc = 0.328323
Epoch 32
Validation prc-auc = 0.303837
Epoch 33
Validation prc-auc = 0.290810
Epoch 34
Loss = 5.8542e-01, PNorm = 33.6185, GNorm = 2.0999, lr_0 = 9.5552e-04
Validation prc-auc = 0.310596
Epoch 35
Validation prc-auc = 0.348288
Epoch 36
Validation prc-auc = 0.325014
Epoch 37
Validation prc-auc = 0.301679
Epoch 38
Validation prc-auc = 0.310931
Epoch 39
Loss = 5.9294e-01, PNorm = 33.7028, GNorm = 4.7436, lr_0 = 9.4735e-04
Validation prc-auc = 0.336953
Epoch 40
Validation prc-auc = 0.366129
Epoch 41
Validation prc-auc = 0.440664
Epoch 42
Validation prc-auc = 0.483444
Epoch 43
Validation prc-auc = 0.452596
Epoch 44
Loss = 5.7220e-01, PNorm = 33.7879, GNorm = 4.1858, lr_0 = 9.3925e-04
Validation prc-auc = 0.451596
Epoch 45
Validation prc-auc = 0.482799
Epoch 46
Validation prc-auc = 0.460983
Epoch 47
Validation prc-auc = 0.318944
Epoch 48
Validation prc-auc = 0.278488
Epoch 49
Loss = 5.6075e-01, PNorm = 33.8404, GNorm = 1.7411, lr_0 = 9.3122e-04
Validation prc-auc = 0.303871
Epoch 50
Validation prc-auc = 0.262955
Epoch 51
Validation prc-auc = 0.252189
Epoch 52
Validation prc-auc = 0.252968
Epoch 53
Validation prc-auc = 0.282894
Epoch 54
Loss = 5.7449e-01, PNorm = 33.9177, GNorm = 1.5888, lr_0 = 9.2326e-04
Validation prc-auc = 0.286922
Epoch 55
Validation prc-auc = 0.256454
Epoch 56
Validation prc-auc = 0.287042
Epoch 57
Validation prc-auc = 0.324782
Epoch 58
Validation prc-auc = 0.286432
Epoch 59
Loss = 6.0986e-01, PNorm = 34.0048, GNorm = 1.3758, lr_0 = 9.1537e-04
Validation prc-auc = 0.243738
Epoch 60
Validation prc-auc = 0.243445
Epoch 61
Validation prc-auc = 0.277994
Epoch 62
Validation prc-auc = 0.302037
Epoch 63
Validation prc-auc = 0.297539
Epoch 64
Loss = 5.6302e-01, PNorm = 34.1233, GNorm = 3.8460, lr_0 = 9.0754e-04
Validation prc-auc = 0.392999
Epoch 65
Validation prc-auc = 0.374809
Epoch 66
Validation prc-auc = 0.294582
Epoch 67
Validation prc-auc = 0.275231
Epoch 68
Validation prc-auc = 0.238322
Epoch 69
Loss = 6.6061e-01, PNorm = 34.2161, GNorm = 2.0505, lr_0 = 8.9978e-04
Validation prc-auc = 0.241294
Epoch 70
Validation prc-auc = 0.283320
Epoch 71
Validation prc-auc = 0.303358
Epoch 72
Validation prc-auc = 0.317877
Epoch 73
Validation prc-auc = 0.313581
Epoch 74
Loss = 5.3006e-01, PNorm = 34.3369, GNorm = 1.7649, lr_0 = 8.9209e-04
Validation prc-auc = 0.325017
Epoch 75
Validation prc-auc = 0.304864
Epoch 76
Validation prc-auc = 0.258522
Epoch 77
Validation prc-auc = 0.248113
Epoch 78
Validation prc-auc = 0.216639
Epoch 79
Loss = 5.1875e-01, PNorm = 34.4341, GNorm = 2.2225, lr_0 = 8.8447e-04
Validation prc-auc = 0.256857
Epoch 80
Validation prc-auc = 0.261913
Epoch 81
Validation prc-auc = 0.285264
Epoch 82
Validation prc-auc = 0.318655
Epoch 83
Validation prc-auc = 0.323780
Epoch 84
Loss = 6.4632e-01, PNorm = 34.5529, GNorm = 2.9043, lr_0 = 8.7691e-04
Validation prc-auc = 0.345155
Epoch 85
Validation prc-auc = 0.327801
Epoch 86
Validation prc-auc = 0.326838
Epoch 87
Validation prc-auc = 0.334516
Epoch 88
Validation prc-auc = 0.333968
Epoch 89
Loss = 5.7038e-01, PNorm = 34.6273, GNorm = 2.4747, lr_0 = 8.6941e-04
Validation prc-auc = 0.258031
Epoch 90
Validation prc-auc = 0.251957
Epoch 91
Validation prc-auc = 0.251850
Epoch 92
Validation prc-auc = 0.263206
Epoch 93
Validation prc-auc = 0.336475
Epoch 94
Loss = 5.5215e-01, PNorm = 34.7361, GNorm = 2.1576, lr_0 = 8.6198e-04
Validation prc-auc = 0.326101
Epoch 95
Validation prc-auc = 0.335427
Epoch 96
Validation prc-auc = 0.432167
Epoch 97
Validation prc-auc = 0.335018
Epoch 98
Validation prc-auc = 0.331474
Epoch 99
Loss = 5.1977e-01, PNorm = 34.8231, GNorm = 1.2280, lr_0 = 8.5461e-04
Validation prc-auc = 0.267394
Epoch 100
Validation prc-auc = 0.250071
Epoch 101
Validation prc-auc = 0.243390
Epoch 102
Validation prc-auc = 0.272014
Epoch 103
Validation prc-auc = 0.313599
Epoch 104
Loss = 5.8714e-01, PNorm = 34.9275, GNorm = 2.7089, lr_0 = 8.4730e-04
Validation prc-auc = 0.313798
Epoch 105
Validation prc-auc = 0.315660
Epoch 106
Validation prc-auc = 0.304441
Epoch 107
Validation prc-auc = 0.304128
Epoch 108
Validation prc-auc = 0.272559
Epoch 109
Loss = 5.2390e-01, PNorm = 35.0209, GNorm = 2.0624, lr_0 = 8.4006e-04
Validation prc-auc = 0.265565
Epoch 110
Validation prc-auc = 0.266824
Epoch 111
Validation prc-auc = 0.250457
Epoch 112
Validation prc-auc = 0.246098
Epoch 113
Validation prc-auc = 0.250775
Epoch 114
Loss = 5.3596e-01, PNorm = 35.1297, GNorm = 1.4228, lr_0 = 8.3288e-04
Validation prc-auc = 0.250831
Epoch 115
Validation prc-auc = 0.256167
Epoch 116
Validation prc-auc = 0.306782
Epoch 117
Validation prc-auc = 0.347687
Epoch 118
Validation prc-auc = 0.359868
Epoch 119
Loss = 5.6565e-01, PNorm = 35.2534, GNorm = 4.0075, lr_0 = 8.2576e-04
Validation prc-auc = 0.332321
Epoch 120
Validation prc-auc = 0.314369
Epoch 121
Validation prc-auc = 0.315134
Epoch 122
Validation prc-auc = 0.339097
Epoch 123
Validation prc-auc = 0.369847
Epoch 124
Loss = 5.7330e-01, PNorm = 35.3283, GNorm = 2.3152, lr_0 = 8.1870e-04
Validation prc-auc = 0.301277
Epoch 125
Validation prc-auc = 0.254916
Epoch 126
Validation prc-auc = 0.245581
Epoch 127
Validation prc-auc = 0.237063
Epoch 128
Validation prc-auc = 0.252357
Epoch 129
Loss = 5.3248e-01, PNorm = 35.4389, GNorm = 1.3703, lr_0 = 8.1170e-04
Validation prc-auc = 0.269626
Epoch 130
Validation prc-auc = 0.301471
Epoch 131
Validation prc-auc = 0.301365
Epoch 132
Validation prc-auc = 0.258072
Epoch 133
Validation prc-auc = 0.252627
Epoch 134
Loss = 5.3216e-01, PNorm = 35.5770, GNorm = 1.2673, lr_0 = 8.0476e-04
Validation prc-auc = 0.252994
Epoch 135
Validation prc-auc = 0.250338
Epoch 136
Validation prc-auc = 0.257332
Epoch 137
Validation prc-auc = 0.311465
Epoch 138
Validation prc-auc = 0.329546
Epoch 139
Loss = 5.3000e-01, PNorm = 35.7193, GNorm = 1.8832, lr_0 = 7.9788e-04
Validation prc-auc = 0.337402
Epoch 140
Validation prc-auc = 0.336332
Epoch 141
Validation prc-auc = 0.298009
Epoch 142
Validation prc-auc = 0.255387
Epoch 143
Validation prc-auc = 0.255436
Epoch 144
Loss = 5.0876e-01, PNorm = 35.8014, GNorm = 1.9966, lr_0 = 7.9106e-04
Validation prc-auc = 0.273005
Epoch 145
Validation prc-auc = 0.278289
Epoch 146
Validation prc-auc = 0.255023
Epoch 147
Validation prc-auc = 0.249893
Epoch 148
Validation prc-auc = 0.252744
Epoch 149
Loss = 5.8678e-01, PNorm = 35.8824, GNorm = 1.5983, lr_0 = 7.8430e-04
Validation prc-auc = 0.262795
Epoch 150
Validation prc-auc = 0.252602
Epoch 151
Validation prc-auc = 0.246031
Epoch 152
Validation prc-auc = 0.244827
Epoch 153
Validation prc-auc = 0.273510
Epoch 154
Loss = 5.2050e-01, PNorm = 35.9723, GNorm = 4.3002, lr_0 = 7.7759e-04
Validation prc-auc = 0.275248
Epoch 155
Validation prc-auc = 0.271903
Epoch 156
Validation prc-auc = 0.287140
Epoch 157
Validation prc-auc = 0.322538
Epoch 158
Validation prc-auc = 0.267621
Epoch 159
Loss = 5.4548e-01, PNorm = 36.0625, GNorm = 1.5707, lr_0 = 7.7095e-04
Validation prc-auc = 0.248842
Epoch 160
Validation prc-auc = 0.243937
Epoch 161
Validation prc-auc = 0.257816
Epoch 162
Validation prc-auc = 0.277394
Epoch 163
Validation prc-auc = 0.257206
Epoch 164
Loss = 5.3546e-01, PNorm = 36.1622, GNorm = 1.1973, lr_0 = 7.6436e-04
Validation prc-auc = 0.246610
Epoch 165
Validation prc-auc = 0.276378
Epoch 166
Validation prc-auc = 0.313904
Epoch 167
Validation prc-auc = 0.336579
Epoch 168
Validation prc-auc = 0.311275
Epoch 169
Loss = 5.1974e-01, PNorm = 36.2720, GNorm = 1.2105, lr_0 = 7.5782e-04
Validation prc-auc = 0.296498
Epoch 170
Validation prc-auc = 0.267706
Epoch 171
Validation prc-auc = 0.273230
Epoch 172
Validation prc-auc = 0.260966
Epoch 173
Validation prc-auc = 0.253201
Epoch 174
Loss = 5.2467e-01, PNorm = 36.3768, GNorm = 1.1825, lr_0 = 7.5134e-04
Validation prc-auc = 0.290499
Epoch 175
Validation prc-auc = 0.346926
Epoch 176
Validation prc-auc = 0.360864
Epoch 177
Validation prc-auc = 0.322458
Epoch 178
Validation prc-auc = 0.276010
Epoch 179
Loss = 5.2020e-01, PNorm = 36.4900, GNorm = 1.2374, lr_0 = 7.4492e-04
Validation prc-auc = 0.255374
Epoch 180
Validation prc-auc = 0.264402
Epoch 181
Validation prc-auc = 0.232935
Epoch 182
Validation prc-auc = 0.236941
Epoch 183
Validation prc-auc = 0.265400
Epoch 184
Loss = 5.1659e-01, PNorm = 36.6367, GNorm = 3.0486, lr_0 = 7.3855e-04
Validation prc-auc = 0.286089
Epoch 185
Validation prc-auc = 0.319431
Epoch 186
Validation prc-auc = 0.361616
Epoch 187
Validation prc-auc = 0.361755
Epoch 188
Validation prc-auc = 0.330303
Epoch 189
Loss = 4.8364e-01, PNorm = 36.7614, GNorm = 1.0130, lr_0 = 7.3224e-04
Validation prc-auc = 0.313736
Epoch 190
Validation prc-auc = 0.291104
Epoch 191
Validation prc-auc = 0.267352
Epoch 192
Validation prc-auc = 0.238117
Epoch 193
Validation prc-auc = 0.278374
Epoch 194
Loss = 5.3016e-01, PNorm = 36.8767, GNorm = 1.8657, lr_0 = 7.2598e-04
Validation prc-auc = 0.288481
Epoch 195
Validation prc-auc = 0.315314
Epoch 196
Validation prc-auc = 0.328710
Epoch 197
Validation prc-auc = 0.346570
Epoch 198
Validation prc-auc = 0.335101
Epoch 199
Loss = 5.2494e-01, PNorm = 36.9816, GNorm = 1.9158, lr_0 = 7.1977e-04
Validation prc-auc = 0.311357
Epoch 200
Validation prc-auc = 0.259071
Epoch 201
Validation prc-auc = 0.248168
Epoch 202
Validation prc-auc = 0.248279
Epoch 203
Validation prc-auc = 0.265493
Epoch 204
Loss = 5.2328e-01, PNorm = 37.0877, GNorm = 1.3421, lr_0 = 7.1362e-04
Validation prc-auc = 0.279687
Epoch 205
Validation prc-auc = 0.298471
Epoch 206
Validation prc-auc = 0.318321
Epoch 207
Validation prc-auc = 0.308221
Epoch 208
Validation prc-auc = 0.308524
Epoch 209
Loss = 4.8027e-01, PNorm = 37.1927, GNorm = 1.2222, lr_0 = 7.0752e-04
Validation prc-auc = 0.303031
Epoch 210
Validation prc-auc = 0.288618
Epoch 211
Validation prc-auc = 0.281146
Epoch 212
Validation prc-auc = 0.257407
Epoch 213
Validation prc-auc = 0.252626
Epoch 214
Loss = 5.4136e-01, PNorm = 37.2912, GNorm = 1.3204, lr_0 = 7.0147e-04
Validation prc-auc = 0.263429
Epoch 215
Validation prc-auc = 0.285105
Epoch 216
Validation prc-auc = 0.322620
Epoch 217
Validation prc-auc = 0.330475
Epoch 218
Validation prc-auc = 0.313417
Epoch 219
Loss = 5.6589e-01, PNorm = 37.4138, GNorm = 1.7739, lr_0 = 6.9548e-04
Validation prc-auc = 0.261269
Epoch 220
Validation prc-auc = 0.250623
Epoch 221
Validation prc-auc = 0.260916
Epoch 222
Validation prc-auc = 0.253034
Epoch 223
Validation prc-auc = 0.257952
Epoch 224
Loss = 5.3255e-01, PNorm = 37.5296, GNorm = 1.0800, lr_0 = 6.8953e-04
Validation prc-auc = 0.273924
Epoch 225
Validation prc-auc = 0.297738
Epoch 226
Validation prc-auc = 0.308667
Epoch 227
Validation prc-auc = 0.304527
Epoch 228
Validation prc-auc = 0.313085
Epoch 229
Loss = 5.1815e-01, PNorm = 37.6171, GNorm = 1.1272, lr_0 = 6.8364e-04
Validation prc-auc = 0.310799
Epoch 230
Validation prc-auc = 0.313068
Epoch 231
Validation prc-auc = 0.297383
Epoch 232
Validation prc-auc = 0.274467
Epoch 233
Validation prc-auc = 0.282113
Epoch 234
Loss = 5.2657e-01, PNorm = 37.6913, GNorm = 1.4773, lr_0 = 6.7779e-04
Validation prc-auc = 0.281749
Epoch 235
Validation prc-auc = 0.274243
Epoch 236
Validation prc-auc = 0.279118
Epoch 237
Validation prc-auc = 0.265645
Epoch 238
Validation prc-auc = 0.274027
Epoch 239
Loss = 4.4447e-01, PNorm = 37.7606, GNorm = 1.1572, lr_0 = 6.7200e-04
Validation prc-auc = 0.282581
Epoch 240
Validation prc-auc = 0.273278
Epoch 241
Validation prc-auc = 0.258514
Epoch 242
Validation prc-auc = 0.244527
Epoch 243
Validation prc-auc = 0.251321
Epoch 244
Loss = 4.8082e-01, PNorm = 37.8515, GNorm = 1.5123, lr_0 = 6.6625e-04
Validation prc-auc = 0.261680
Epoch 245
Validation prc-auc = 0.270340
Epoch 246
Validation prc-auc = 0.269627
Epoch 247
Validation prc-auc = 0.271744
Epoch 248
Validation prc-auc = 0.266552
Epoch 249
Loss = 5.1155e-01, PNorm = 37.9457, GNorm = 1.5005, lr_0 = 6.6056e-04
Validation prc-auc = 0.262808
Epoch 250
Validation prc-auc = 0.269672
Epoch 251
Validation prc-auc = 0.263393
Epoch 252
Validation prc-auc = 0.249706
Epoch 253
Validation prc-auc = 0.250027
Epoch 254
Loss = 5.1375e-01, PNorm = 38.0379, GNorm = 1.3708, lr_0 = 6.5491e-04
Validation prc-auc = 0.275861
Epoch 255
Validation prc-auc = 0.344164
Epoch 256
Validation prc-auc = 0.338981
Epoch 257
Validation prc-auc = 0.322196
Epoch 258
Validation prc-auc = 0.311407
Epoch 259
Loss = 4.8519e-01, PNorm = 38.1241, GNorm = 1.2333, lr_0 = 6.4931e-04
Validation prc-auc = 0.296089
Epoch 260
Validation prc-auc = 0.296111
Epoch 261
Validation prc-auc = 0.313364
Epoch 262
Validation prc-auc = 0.268754
Epoch 263
Validation prc-auc = 0.276469
Epoch 264
Loss = 5.1466e-01, PNorm = 38.1961, GNorm = 2.0971, lr_0 = 6.4376e-04
Validation prc-auc = 0.281854
Epoch 265
Validation prc-auc = 0.303459
Epoch 266
Validation prc-auc = 0.299475
Epoch 267
Validation prc-auc = 0.302445
Epoch 268
Validation prc-auc = 0.293025
Epoch 269
Loss = 5.4828e-01, PNorm = 38.2767, GNorm = 1.4606, lr_0 = 6.3826e-04
Validation prc-auc = 0.289464
Epoch 270
Validation prc-auc = 0.293690
Epoch 271
Validation prc-auc = 0.247170
Epoch 272
Validation prc-auc = 0.234395
Epoch 273
Validation prc-auc = 0.237227
Epoch 274
Loss = 5.3256e-01, PNorm = 38.3625, GNorm = 1.2881, lr_0 = 6.3280e-04
Validation prc-auc = 0.271019
Epoch 275
Validation prc-auc = 0.280315
Epoch 276
Validation prc-auc = 0.242136
Epoch 277
Validation prc-auc = 0.243132
Epoch 278
Validation prc-auc = 0.269839
Epoch 279
Loss = 5.5550e-01, PNorm = 38.5023, GNorm = 1.2482, lr_0 = 6.2739e-04
Validation prc-auc = 0.283141
Epoch 280
Validation prc-auc = 0.301703
Epoch 281
Validation prc-auc = 0.295430
Epoch 282
Validation prc-auc = 0.260940
Epoch 283
Validation prc-auc = 0.271706
Epoch 284
Loss = 5.1270e-01, PNorm = 38.6185, GNorm = 1.8692, lr_0 = 6.2203e-04
Validation prc-auc = 0.289058
Epoch 285
Validation prc-auc = 0.311608
Epoch 286
Validation prc-auc = 0.319643
Epoch 287
Validation prc-auc = 0.332381
Epoch 288
Validation prc-auc = 0.332329
Epoch 289
Loss = 5.2337e-01, PNorm = 38.7125, GNorm = 0.8180, lr_0 = 6.1671e-04
Validation prc-auc = 0.315409
Epoch 290
Validation prc-auc = 0.278975
Epoch 291
Validation prc-auc = 0.272434
Epoch 292
Validation prc-auc = 0.199088
Epoch 293
Validation prc-auc = 0.247119
Epoch 294
Loss = 5.3459e-01, PNorm = 38.8199, GNorm = 1.5619, lr_0 = 6.1144e-04
Validation prc-auc = 0.264634
Epoch 295
Validation prc-auc = 0.274059
Epoch 296
Validation prc-auc = 0.310189
Epoch 297
Validation prc-auc = 0.336171
Epoch 298
Validation prc-auc = 0.324666
Epoch 299
Loss = 6.0787e-01, PNorm = 38.9333, GNorm = 2.3387, lr_0 = 6.0621e-04
Validation prc-auc = 0.327068
Model 0 best validation prc-auc = 0.510486 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.443805
Ensemble test prc-auc = 0.443805
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456607
Epoch 1
Validation prc-auc = 0.459663
Epoch 2
Validation prc-auc = 0.463304
Epoch 3
Validation prc-auc = 0.461341
Epoch 4
Loss = 6.7180e-01, PNorm = 33.2249, GNorm = 2.0594, lr_0 = 6.5000e-04
Validation prc-auc = 0.463600
Epoch 5
Validation prc-auc = 0.462082
Epoch 6
Validation prc-auc = 0.481553
Epoch 7
Validation prc-auc = 0.505606
Epoch 8
Validation prc-auc = 0.461875
Epoch 9
Loss = 6.8795e-01, PNorm = 33.2730, GNorm = 3.5631, lr_0 = 9.9743e-04
Validation prc-auc = 0.426734
Epoch 10
Validation prc-auc = 0.336838
Epoch 11
Validation prc-auc = 0.403120
Epoch 12
Validation prc-auc = 0.484632
Epoch 13
Validation prc-auc = 0.471701
Epoch 14
Loss = 7.7244e-01, PNorm = 33.3571, GNorm = 6.9437, lr_0 = 9.8890e-04
Validation prc-auc = 0.477809
Epoch 15
Validation prc-auc = 0.430390
Epoch 16
Validation prc-auc = 0.306806
Epoch 17
Validation prc-auc = 0.178165
Epoch 18
Validation prc-auc = 0.303683
Epoch 19
Loss = 6.7581e-01, PNorm = 33.4505, GNorm = 5.3249, lr_0 = 9.8045e-04
Validation prc-auc = 0.347795
Epoch 20
Validation prc-auc = 0.287048
Epoch 21
Validation prc-auc = 0.309948
Epoch 22
Validation prc-auc = 0.303691
Epoch 23
Validation prc-auc = 0.361505
Epoch 24
Loss = 7.0754e-01, PNorm = 33.5626, GNorm = 10.6471, lr_0 = 9.7207e-04
Validation prc-auc = 0.428714
Epoch 25
Validation prc-auc = 0.443601
Epoch 26
Validation prc-auc = 0.456543
Epoch 27
Validation prc-auc = 0.498792
Epoch 28
Validation prc-auc = 0.436314
Epoch 29
Loss = 6.3551e-01, PNorm = 33.6623, GNorm = 3.1116, lr_0 = 9.6376e-04
Validation prc-auc = 0.388173
Epoch 30
Validation prc-auc = 0.387326
Epoch 31
Validation prc-auc = 0.429718
Epoch 32
Validation prc-auc = 0.430663
Epoch 33
Validation prc-auc = 0.406038
Epoch 34
Loss = 6.0300e-01, PNorm = 33.7451, GNorm = 3.7213, lr_0 = 9.5552e-04
Validation prc-auc = 0.396196
Epoch 35
Validation prc-auc = 0.277968
Epoch 36
Validation prc-auc = 0.326636
Epoch 37
Validation prc-auc = 0.372000
Epoch 38
Validation prc-auc = 0.411713
Epoch 39
Loss = 6.6861e-01, PNorm = 33.8404, GNorm = 10.8782, lr_0 = 9.4735e-04
Validation prc-auc = 0.311816
Epoch 40
Validation prc-auc = 0.312183
Epoch 41
Validation prc-auc = 0.304975
Epoch 42
Validation prc-auc = 0.280852
Epoch 43
Validation prc-auc = 0.279056
Epoch 44
Loss = 6.0080e-01, PNorm = 33.9437, GNorm = 1.8576, lr_0 = 9.3925e-04
Validation prc-auc = 0.250811
Epoch 45
Validation prc-auc = 0.256763
Epoch 46
Validation prc-auc = 0.339705
Epoch 47
Validation prc-auc = 0.286305
Epoch 48
Validation prc-auc = 0.300355
Epoch 49
Loss = 5.8935e-01, PNorm = 34.0239, GNorm = 5.3450, lr_0 = 9.3122e-04
Validation prc-auc = 0.292827
Epoch 50
Validation prc-auc = 0.267725
Epoch 51
Validation prc-auc = 0.273023
Epoch 52
Validation prc-auc = 0.292197
Epoch 53
Validation prc-auc = 0.301443
Epoch 54
Loss = 5.8490e-01, PNorm = 34.1420, GNorm = 5.0781, lr_0 = 9.2326e-04
Validation prc-auc = 0.376137
Epoch 55
Validation prc-auc = 0.423071
Epoch 56
Validation prc-auc = 0.324021
Epoch 57
Validation prc-auc = 0.294181
Epoch 58
Validation prc-auc = 0.305081
Epoch 59
Loss = 5.4008e-01, PNorm = 34.2359, GNorm = 3.1326, lr_0 = 9.1537e-04
Validation prc-auc = 0.329829
Epoch 60
Validation prc-auc = 0.375451
Epoch 61
Validation prc-auc = 0.376032
Epoch 62
Validation prc-auc = 0.374232
Epoch 63
Validation prc-auc = 0.384834
Epoch 64
Loss = 4.9748e-01, PNorm = 34.3264, GNorm = 5.4202, lr_0 = 9.0754e-04
Validation prc-auc = 0.331258
Epoch 65
Validation prc-auc = 0.303348
Epoch 66
Validation prc-auc = 0.292255
Epoch 67
Validation prc-auc = 0.307675
Epoch 68
Validation prc-auc = 0.289329
Epoch 69
Loss = 6.0490e-01, PNorm = 34.4154, GNorm = 4.8366, lr_0 = 8.9978e-04
Validation prc-auc = 0.329011
Epoch 70
Validation prc-auc = 0.368331
Epoch 71
Validation prc-auc = 0.407451
Epoch 72
Validation prc-auc = 0.398802
Epoch 73
Validation prc-auc = 0.396815
Epoch 74
Loss = 5.4204e-01, PNorm = 34.5062, GNorm = 2.8979, lr_0 = 8.9209e-04
Validation prc-auc = 0.381284
Epoch 75
Validation prc-auc = 0.359206
Epoch 76
Validation prc-auc = 0.308741
Epoch 77
Validation prc-auc = 0.340019
Epoch 78
Validation prc-auc = 0.190267
Epoch 79
Loss = 5.6852e-01, PNorm = 34.5950, GNorm = 1.6820, lr_0 = 8.8447e-04
Validation prc-auc = 0.292164
Epoch 80
Validation prc-auc = 0.339215
Epoch 81
Validation prc-auc = 0.414292
Epoch 82
Validation prc-auc = 0.492294
Epoch 83
Validation prc-auc = 0.440300
Epoch 84
Loss = 5.8256e-01, PNorm = 34.7249, GNorm = 2.9541, lr_0 = 8.7691e-04
Validation prc-auc = 0.437576
Epoch 85
Validation prc-auc = 0.446542
Epoch 86
Validation prc-auc = 0.363422
Epoch 87
Validation prc-auc = 0.304881
Epoch 88
Validation prc-auc = 0.240723
Epoch 89
Loss = 5.8743e-01, PNorm = 34.8246, GNorm = 1.6100, lr_0 = 8.6941e-04
Validation prc-auc = 0.214519
Epoch 90
Validation prc-auc = 0.268623
Epoch 91
Validation prc-auc = 0.337993
Epoch 92
Validation prc-auc = 0.437507
Epoch 93
Validation prc-auc = 0.428969
Epoch 94
Loss = 7.3816e-01, PNorm = 34.9827, GNorm = 2.0461, lr_0 = 8.6198e-04
Validation prc-auc = 0.472068
Epoch 95
Validation prc-auc = 0.475600
Epoch 96
Validation prc-auc = 0.371615
Epoch 97
Validation prc-auc = 0.315318
Epoch 98
Validation prc-auc = 0.287026
Epoch 99
Loss = 5.8179e-01, PNorm = 35.0717, GNorm = 1.3696, lr_0 = 8.5461e-04
Validation prc-auc = 0.309739
Epoch 100
Validation prc-auc = 0.273280
Epoch 101
Validation prc-auc = 0.249537
Epoch 102
Validation prc-auc = 0.245898
Epoch 103
Validation prc-auc = 0.269262
Epoch 104
Loss = 5.5758e-01, PNorm = 35.1860, GNorm = 2.3034, lr_0 = 8.4730e-04
Validation prc-auc = 0.333254
Epoch 105
Validation prc-auc = 0.323756
Epoch 106
Validation prc-auc = 0.315352
Epoch 107
Validation prc-auc = 0.317920
Epoch 108
Validation prc-auc = 0.331329
Epoch 109
Loss = 5.7312e-01, PNorm = 35.2773, GNorm = 1.1741, lr_0 = 8.4006e-04
Validation prc-auc = 0.318767
Epoch 110
Validation prc-auc = 0.269688
Epoch 111
Validation prc-auc = 0.240717
Epoch 112
Validation prc-auc = 0.242433
Epoch 113
Validation prc-auc = 0.265972
Epoch 114
Loss = 5.6998e-01, PNorm = 35.3696, GNorm = 1.4715, lr_0 = 8.3288e-04
Validation prc-auc = 0.273539
Epoch 115
Validation prc-auc = 0.269764
Epoch 116
Validation prc-auc = 0.287231
Epoch 117
Validation prc-auc = 0.307881
Epoch 118
Validation prc-auc = 0.315583
Epoch 119
Loss = 5.7337e-01, PNorm = 35.4875, GNorm = 2.3073, lr_0 = 8.2576e-04
Validation prc-auc = 0.315296
Epoch 120
Validation prc-auc = 0.302030
Epoch 121
Validation prc-auc = 0.296841
Epoch 122
Validation prc-auc = 0.284099
Epoch 123
Validation prc-auc = 0.251803
Epoch 124
Loss = 5.4324e-01, PNorm = 35.5973, GNorm = 1.5682, lr_0 = 8.1870e-04
Validation prc-auc = 0.237796
Epoch 125
Validation prc-auc = 0.243493
Epoch 126
Validation prc-auc = 0.267643
Epoch 127
Validation prc-auc = 0.268969
Epoch 128
Validation prc-auc = 0.267074
Epoch 129
Loss = 5.6022e-01, PNorm = 35.7712, GNorm = 1.5439, lr_0 = 8.1170e-04
Validation prc-auc = 0.260615
Epoch 130
Validation prc-auc = 0.241755
Epoch 131
Validation prc-auc = 0.245412
Epoch 132
Validation prc-auc = 0.257589
Epoch 133
Validation prc-auc = 0.257995
Epoch 134
Loss = 5.1034e-01, PNorm = 35.8983, GNorm = 1.1756, lr_0 = 8.0476e-04
Validation prc-auc = 0.264839
Epoch 135
Validation prc-auc = 0.272488
Epoch 136
Validation prc-auc = 0.300006
Epoch 137
Validation prc-auc = 0.297683
Epoch 138
Validation prc-auc = 0.304556
Epoch 139
Loss = 5.1095e-01, PNorm = 36.0012, GNorm = 1.4615, lr_0 = 7.9788e-04
Validation prc-auc = 0.314173
Epoch 140
Validation prc-auc = 0.273568
Epoch 141
Validation prc-auc = 0.254908
Epoch 142
Validation prc-auc = 0.242974
Epoch 143
Validation prc-auc = 0.243229
Epoch 144
Loss = 5.0505e-01, PNorm = 36.1068, GNorm = 1.2625, lr_0 = 7.9106e-04
Validation prc-auc = 0.265945
Epoch 145
Validation prc-auc = 0.277336
Epoch 146
Validation prc-auc = 0.283181
Epoch 147
Validation prc-auc = 0.290161
Epoch 148
Validation prc-auc = 0.297087
Epoch 149
Loss = 5.3718e-01, PNorm = 36.2170, GNorm = 1.2236, lr_0 = 7.8430e-04
Validation prc-auc = 0.308259
Epoch 150
Validation prc-auc = 0.298228
Epoch 151
Validation prc-auc = 0.251173
Epoch 152
Validation prc-auc = 0.240306
Epoch 153
Validation prc-auc = 0.250901
Epoch 154
Loss = 4.6535e-01, PNorm = 36.3099, GNorm = 1.1246, lr_0 = 7.7759e-04
Validation prc-auc = 0.266889
Epoch 155
Validation prc-auc = 0.277428
Epoch 156
Validation prc-auc = 0.279705
Epoch 157
Validation prc-auc = 0.284310
Epoch 158
Validation prc-auc = 0.260729
Epoch 159
Loss = 5.8169e-01, PNorm = 36.4075, GNorm = 1.6368, lr_0 = 7.7095e-04
Validation prc-auc = 0.251930
Epoch 160
Validation prc-auc = 0.251878
Epoch 161
Validation prc-auc = 0.262224
Epoch 162
Validation prc-auc = 0.254570
Epoch 163
Validation prc-auc = 0.239054
Epoch 164
Loss = 5.5429e-01, PNorm = 36.5009, GNorm = 3.0229, lr_0 = 7.6436e-04
Validation prc-auc = 0.244220
Epoch 165
Validation prc-auc = 0.272808
Epoch 166
Validation prc-auc = 0.298715
Epoch 167
Validation prc-auc = 0.295696
Epoch 168
Validation prc-auc = 0.278139
Epoch 169
Loss = 5.0303e-01, PNorm = 36.5899, GNorm = 1.4591, lr_0 = 7.5782e-04
Validation prc-auc = 0.258620
Epoch 170
Validation prc-auc = 0.270315
Epoch 171
Validation prc-auc = 0.252523
Epoch 172
Validation prc-auc = 0.252244
Epoch 173
Validation prc-auc = 0.258674
Epoch 174
Loss = 5.5272e-01, PNorm = 36.6912, GNorm = 1.7774, lr_0 = 7.5134e-04
Validation prc-auc = 0.267661
Epoch 175
Validation prc-auc = 0.267986
Epoch 176
Validation prc-auc = 0.271162
Epoch 177
Validation prc-auc = 0.265923
Epoch 178
Validation prc-auc = 0.287568
Epoch 179
Loss = 5.2524e-01, PNorm = 36.8170, GNorm = 1.3037, lr_0 = 7.4492e-04
Validation prc-auc = 0.270789
Epoch 180
Validation prc-auc = 0.265751
Epoch 181
Validation prc-auc = 0.250523
Epoch 182
Validation prc-auc = 0.250570
Epoch 183
Validation prc-auc = 0.250078
Epoch 184
Loss = 5.2092e-01, PNorm = 36.9354, GNorm = 1.3706, lr_0 = 7.3855e-04
Validation prc-auc = 0.270221
Epoch 185
Validation prc-auc = 0.300846
Epoch 186
Validation prc-auc = 0.289753
Epoch 187
Validation prc-auc = 0.305164
Epoch 188
Validation prc-auc = 0.287983
Epoch 189
Loss = 5.2472e-01, PNorm = 37.0583, GNorm = 1.0705, lr_0 = 7.3224e-04
Validation prc-auc = 0.262109
Epoch 190
Validation prc-auc = 0.248751
Epoch 191
Validation prc-auc = 0.253657
Epoch 192
Validation prc-auc = 0.299410
Epoch 193
Validation prc-auc = 0.313967
Epoch 194
Loss = 4.8955e-01, PNorm = 37.2028, GNorm = 1.3430, lr_0 = 7.2598e-04
Validation prc-auc = 0.279849
Epoch 195
Validation prc-auc = 0.244648
Epoch 196
Validation prc-auc = 0.240065
Epoch 197
Validation prc-auc = 0.248247
Epoch 198
Validation prc-auc = 0.271387
Epoch 199
Loss = 5.3276e-01, PNorm = 37.3442, GNorm = 1.2145, lr_0 = 7.1977e-04
Validation prc-auc = 0.316532
Epoch 200
Validation prc-auc = 0.305457
Epoch 201
Validation prc-auc = 0.290612
Epoch 202
Validation prc-auc = 0.278031
Epoch 203
Validation prc-auc = 0.271922
Epoch 204
Loss = 4.9251e-01, PNorm = 37.4544, GNorm = 2.5167, lr_0 = 7.1362e-04
Validation prc-auc = 0.285675
Epoch 205
Validation prc-auc = 0.287003
Epoch 206
Validation prc-auc = 0.278367
Epoch 207
Validation prc-auc = 0.276573
Epoch 208
Validation prc-auc = 0.272239
Epoch 209
Loss = 4.9956e-01, PNorm = 37.5465, GNorm = 1.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.270217
Epoch 210
Validation prc-auc = 0.274709
Epoch 211
Validation prc-auc = 0.280921
Epoch 212
Validation prc-auc = 0.277947
Epoch 213
Validation prc-auc = 0.291560
Epoch 214
Loss = 4.9116e-01, PNorm = 37.6344, GNorm = 1.8647, lr_0 = 7.0147e-04
Validation prc-auc = 0.306850
Epoch 215
Validation prc-auc = 0.298458
Epoch 216
Validation prc-auc = 0.289146
Epoch 217
Validation prc-auc = 0.273864
Epoch 218
Validation prc-auc = 0.251841
Epoch 219
Loss = 5.1313e-01, PNorm = 37.7039, GNorm = 1.2640, lr_0 = 6.9548e-04
Validation prc-auc = 0.245014
Epoch 220
Validation prc-auc = 0.247674
Epoch 221
Validation prc-auc = 0.270657
Epoch 222
Validation prc-auc = 0.289105
Epoch 223
Validation prc-auc = 0.278392
Epoch 224
Loss = 5.7916e-01, PNorm = 37.7945, GNorm = 2.4843, lr_0 = 6.8953e-04
Validation prc-auc = 0.277524
Epoch 225
Validation prc-auc = 0.280330
Epoch 226
Validation prc-auc = 0.293789
Epoch 227
Validation prc-auc = 0.269829
Epoch 228
Validation prc-auc = 0.261180
Epoch 229
Loss = 5.0107e-01, PNorm = 37.8902, GNorm = 1.1228, lr_0 = 6.8364e-04
Validation prc-auc = 0.256145
Epoch 230
Validation prc-auc = 0.255922
Epoch 231
Validation prc-auc = 0.278283
Epoch 232
Validation prc-auc = 0.270279
Epoch 233
Validation prc-auc = 0.259122
Epoch 234
Loss = 5.2714e-01, PNorm = 37.9992, GNorm = 1.1626, lr_0 = 6.7779e-04
Validation prc-auc = 0.256001
Epoch 235
Validation prc-auc = 0.289078
Epoch 236
Validation prc-auc = 0.296574
Epoch 237
Validation prc-auc = 0.270435
Epoch 238
Validation prc-auc = 0.263158
Epoch 239
Loss = 5.1560e-01, PNorm = 38.0913, GNorm = 0.9757, lr_0 = 6.7200e-04
Validation prc-auc = 0.263036
Epoch 240
Validation prc-auc = 0.270147
Epoch 241
Validation prc-auc = 0.296223
Epoch 242
Validation prc-auc = 0.301777
Epoch 243
Validation prc-auc = 0.305033
Epoch 244
Loss = 4.9605e-01, PNorm = 38.1926, GNorm = 1.1382, lr_0 = 6.6625e-04
Validation prc-auc = 0.313360
Epoch 245
Validation prc-auc = 0.332664
Epoch 246
Validation prc-auc = 0.330617
Epoch 247
Validation prc-auc = 0.305343
Epoch 248
Validation prc-auc = 0.306867
Epoch 249
Loss = 5.0049e-01, PNorm = 38.2726, GNorm = 1.1215, lr_0 = 6.6056e-04
Validation prc-auc = 0.296301
Epoch 250
Validation prc-auc = 0.290549
Epoch 251
Validation prc-auc = 0.286689
Epoch 252
Validation prc-auc = 0.285872
Epoch 253
Validation prc-auc = 0.275425
Epoch 254
Loss = 4.7154e-01, PNorm = 38.3458, GNorm = 1.1635, lr_0 = 6.5491e-04
Validation prc-auc = 0.283135
Epoch 255
Validation prc-auc = 0.274015
Epoch 256
Validation prc-auc = 0.270643
Epoch 257
Validation prc-auc = 0.267534
Epoch 258
Validation prc-auc = 0.272715
Epoch 259
Loss = 5.2477e-01, PNorm = 38.4466, GNorm = 1.0384, lr_0 = 6.4931e-04
Validation prc-auc = 0.296362
Epoch 260
Validation prc-auc = 0.311975
Epoch 261
Validation prc-auc = 0.329323
Epoch 262
Validation prc-auc = 0.323096
Epoch 263
Validation prc-auc = 0.330905
Epoch 264
Loss = 5.7005e-01, PNorm = 38.5516, GNorm = 1.4248, lr_0 = 6.4376e-04
Validation prc-auc = 0.343590
Epoch 265
Validation prc-auc = 0.342294
Epoch 266
Validation prc-auc = 0.319917
Epoch 267
Validation prc-auc = 0.270241
Epoch 268
Validation prc-auc = 0.263018
Epoch 269
Loss = 5.2346e-01, PNorm = 38.6424, GNorm = 2.0656, lr_0 = 6.3826e-04
Validation prc-auc = 0.269354
Epoch 270
Validation prc-auc = 0.284660
Epoch 271
Validation prc-auc = 0.304078
Epoch 272
Validation prc-auc = 0.287466
Epoch 273
Validation prc-auc = 0.284547
Epoch 274
Loss = 5.1269e-01, PNorm = 38.7521, GNorm = 1.7661, lr_0 = 6.3280e-04
Validation prc-auc = 0.263554
Epoch 275
Validation prc-auc = 0.263437
Epoch 276
Validation prc-auc = 0.263194
Epoch 277
Validation prc-auc = 0.258584
Epoch 278
Validation prc-auc = 0.282959
Epoch 279
Loss = 4.9127e-01, PNorm = 38.8686, GNorm = 1.0325, lr_0 = 6.2739e-04
Validation prc-auc = 0.293425
Epoch 280
Validation prc-auc = 0.295867
Epoch 281
Validation prc-auc = 0.293722
Epoch 282
Validation prc-auc = 0.286170
Epoch 283
Validation prc-auc = 0.282798
Epoch 284
Loss = 5.1776e-01, PNorm = 38.9598, GNorm = 1.2792, lr_0 = 6.2203e-04
Validation prc-auc = 0.263357
Epoch 285
Validation prc-auc = 0.260099
Epoch 286
Validation prc-auc = 0.182685
Epoch 287
Validation prc-auc = 0.189415
Epoch 288
Validation prc-auc = 0.271694
Epoch 289
Loss = 4.6860e-01, PNorm = 39.0894, GNorm = 1.0480, lr_0 = 6.1671e-04
Validation prc-auc = 0.263267
Epoch 290
Validation prc-auc = 0.262070
Epoch 291
Validation prc-auc = 0.265989
Epoch 292
Validation prc-auc = 0.274224
Epoch 293
Validation prc-auc = 0.281883
Epoch 294
Loss = 5.6222e-01, PNorm = 39.2047, GNorm = 1.0955, lr_0 = 6.1144e-04
Validation prc-auc = 0.262312
Epoch 295
Validation prc-auc = 0.262399
Epoch 296
Validation prc-auc = 0.243802
Epoch 297
Validation prc-auc = 0.258799
Epoch 298
Validation prc-auc = 0.262588
Epoch 299
Loss = 4.8743e-01, PNorm = 39.3283, GNorm = 0.9608, lr_0 = 6.0621e-04
Validation prc-auc = 0.274954
Model 0 best validation prc-auc = 0.505606 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427474
Ensemble test prc-auc = 0.427474
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459790
Epoch 2
Validation prc-auc = 0.460231
Epoch 3
Validation prc-auc = 0.460391
Epoch 4
Loss = 7.5118e-01, PNorm = 33.2255, GNorm = 3.6942, lr_0 = 6.5000e-04
Validation prc-auc = 0.489895
Epoch 5
Validation prc-auc = 0.460658
Epoch 6
Validation prc-auc = 0.461002
Epoch 7
Validation prc-auc = 0.367813
Epoch 8
Validation prc-auc = 0.301685
Epoch 9
Loss = 6.7786e-01, PNorm = 33.2711, GNorm = 2.3928, lr_0 = 9.9743e-04
Validation prc-auc = 0.300672
Epoch 10
Validation prc-auc = 0.476283
Epoch 11
Validation prc-auc = 0.446956
Epoch 12
Validation prc-auc = 0.500815
Epoch 13
Validation prc-auc = 0.469583
Epoch 14
Loss = 7.0908e-01, PNorm = 33.3589, GNorm = 8.5263, lr_0 = 9.8890e-04
Validation prc-auc = 0.442580
Epoch 15
Validation prc-auc = 0.482053
Epoch 16
Validation prc-auc = 0.415444
Epoch 17
Validation prc-auc = 0.292584
Epoch 18
Validation prc-auc = 0.292937
Epoch 19
Loss = 6.9466e-01, PNorm = 33.4508, GNorm = 11.6490, lr_0 = 9.8045e-04
Validation prc-auc = 0.292194
Epoch 20
Validation prc-auc = 0.288707
Epoch 21
Validation prc-auc = 0.322676
Epoch 22
Validation prc-auc = 0.304310
Epoch 23
Validation prc-auc = 0.305659
Epoch 24
Loss = 6.3181e-01, PNorm = 33.5654, GNorm = 10.3208, lr_0 = 9.7207e-04
Validation prc-auc = 0.445590
Epoch 25
Validation prc-auc = 0.500304
Epoch 26
Validation prc-auc = 0.444958
Epoch 27
Validation prc-auc = 0.449561
Epoch 28
Validation prc-auc = 0.468799
Epoch 29
Loss = 6.3189e-01, PNorm = 33.6432, GNorm = 3.3289, lr_0 = 9.6376e-04
Validation prc-auc = 0.394406
Epoch 30
Validation prc-auc = 0.292235
Epoch 31
Validation prc-auc = 0.313957
Epoch 32
Validation prc-auc = 0.320365
Epoch 33
Validation prc-auc = 0.297202
Epoch 34
Loss = 6.5073e-01, PNorm = 33.7173, GNorm = 4.9496, lr_0 = 9.5552e-04
Validation prc-auc = 0.376428
Epoch 35
Validation prc-auc = 0.426661
Epoch 36
Validation prc-auc = 0.440219
Epoch 37
Validation prc-auc = 0.393448
Epoch 38
Validation prc-auc = 0.365518
Epoch 39
Loss = 7.3277e-01, PNorm = 33.7964, GNorm = 8.6506, lr_0 = 9.4735e-04
Validation prc-auc = 0.302038
Epoch 40
Validation prc-auc = 0.291223
Epoch 41
Validation prc-auc = 0.326114
Epoch 42
Validation prc-auc = 0.384878
Epoch 43
Validation prc-auc = 0.297729
Epoch 44
Loss = 7.4108e-01, PNorm = 33.9041, GNorm = 8.5943, lr_0 = 9.3925e-04
Validation prc-auc = 0.291914
Epoch 45
Validation prc-auc = 0.269773
Epoch 46
Validation prc-auc = 0.308823
Epoch 47
Validation prc-auc = 0.298819
Epoch 48
Validation prc-auc = 0.383431
Epoch 49
Loss = 6.1455e-01, PNorm = 34.0209, GNorm = 2.5718, lr_0 = 9.3122e-04
Validation prc-auc = 0.437151
Epoch 50
Validation prc-auc = 0.460584
Epoch 51
Validation prc-auc = 0.448288
Epoch 52
Validation prc-auc = 0.453759
Epoch 53
Validation prc-auc = 0.405304
Epoch 54
Loss = 5.3139e-01, PNorm = 34.1059, GNorm = 3.3824, lr_0 = 9.2326e-04
Validation prc-auc = 0.365484
Epoch 55
Validation prc-auc = 0.319542
Epoch 56
Validation prc-auc = 0.307506
Epoch 57
Validation prc-auc = 0.300343
Epoch 58
Validation prc-auc = 0.322680
Epoch 59
Loss = 5.4613e-01, PNorm = 34.1868, GNorm = 4.5883, lr_0 = 9.1537e-04
Validation prc-auc = 0.327396
Epoch 60
Validation prc-auc = 0.309495
Epoch 61
Validation prc-auc = 0.308338
Epoch 62
Validation prc-auc = 0.327453
Epoch 63
Validation prc-auc = 0.354416
Epoch 64
Loss = 5.5905e-01, PNorm = 34.2922, GNorm = 2.2381, lr_0 = 9.0754e-04
Validation prc-auc = 0.316486
Epoch 65
Validation prc-auc = 0.289110
Epoch 66
Validation prc-auc = 0.291387
Epoch 67
Validation prc-auc = 0.327404
Epoch 68
Validation prc-auc = 0.313758
Epoch 69
Loss = 5.1118e-01, PNorm = 34.4103, GNorm = 4.4833, lr_0 = 8.9978e-04
Validation prc-auc = 0.331919
Epoch 70
Validation prc-auc = 0.372983
Epoch 71
Validation prc-auc = 0.383047
Epoch 72
Validation prc-auc = 0.366684
Epoch 73
Validation prc-auc = 0.394401
Epoch 74
Loss = 4.7944e-01, PNorm = 34.5187, GNorm = 1.7289, lr_0 = 8.9209e-04
Validation prc-auc = 0.456371
Epoch 75
Validation prc-auc = 0.445561
Epoch 76
Validation prc-auc = 0.316634
Epoch 77
Validation prc-auc = 0.296617
Epoch 78
Validation prc-auc = 0.241806
Epoch 79
Loss = 5.9682e-01, PNorm = 34.5867, GNorm = 2.4298, lr_0 = 8.8447e-04
Validation prc-auc = 0.239348
Epoch 80
Validation prc-auc = 0.254708
Epoch 81
Validation prc-auc = 0.369258
Epoch 82
Validation prc-auc = 0.365444
Epoch 83
Validation prc-auc = 0.392875
Epoch 84
Loss = 6.6722e-01, PNorm = 34.6961, GNorm = 4.4848, lr_0 = 8.7691e-04
Validation prc-auc = 0.312990
Epoch 85
Validation prc-auc = 0.328208
Epoch 86
Validation prc-auc = 0.259422
Epoch 87
Validation prc-auc = 0.237510
Epoch 88
Validation prc-auc = 0.243740
Epoch 89
Loss = 5.5867e-01, PNorm = 34.8188, GNorm = 2.4327, lr_0 = 8.6941e-04
Validation prc-auc = 0.320474
Epoch 90
Validation prc-auc = 0.352920
Epoch 91
Validation prc-auc = 0.401433
Epoch 92
Validation prc-auc = 0.362272
Epoch 93
Validation prc-auc = 0.311527
Epoch 94
Loss = 5.2005e-01, PNorm = 34.9302, GNorm = 1.9525, lr_0 = 8.6198e-04
Validation prc-auc = 0.325251
Epoch 95
Validation prc-auc = 0.277701
Epoch 96
Validation prc-auc = 0.245785
Epoch 97
Validation prc-auc = 0.240101
Epoch 98
Validation prc-auc = 0.240816
Epoch 99
Loss = 5.6259e-01, PNorm = 35.0201, GNorm = 2.1038, lr_0 = 8.5461e-04
Validation prc-auc = 0.244295
Epoch 100
Validation prc-auc = 0.248625
Epoch 101
Validation prc-auc = 0.245562
Epoch 102
Validation prc-auc = 0.239352
Epoch 103
Validation prc-auc = 0.241390
Epoch 104
Loss = 5.3664e-01, PNorm = 35.1298, GNorm = 1.3019, lr_0 = 8.4730e-04
Validation prc-auc = 0.283346
Epoch 105
Validation prc-auc = 0.301374
Epoch 106
Validation prc-auc = 0.262380
Epoch 107
Validation prc-auc = 0.247057
Epoch 108
Validation prc-auc = 0.254169
Epoch 109
Loss = 5.7158e-01, PNorm = 35.2296, GNorm = 1.6857, lr_0 = 8.4006e-04
Validation prc-auc = 0.253760
Epoch 110
Validation prc-auc = 0.243704
Epoch 111
Validation prc-auc = 0.246333
Epoch 112
Validation prc-auc = 0.241664
Epoch 113
Validation prc-auc = 0.267699
Epoch 114
Loss = 5.3184e-01, PNorm = 35.3295, GNorm = 1.6949, lr_0 = 8.3288e-04
Validation prc-auc = 0.278717
Epoch 115
Validation prc-auc = 0.268684
Epoch 116
Validation prc-auc = 0.245606
Epoch 117
Validation prc-auc = 0.251266
Epoch 118
Validation prc-auc = 0.264477
Epoch 119
Loss = 5.5193e-01, PNorm = 35.4184, GNorm = 2.8007, lr_0 = 8.2576e-04
Validation prc-auc = 0.281023
Epoch 120
Validation prc-auc = 0.256667
Epoch 121
Validation prc-auc = 0.255586
Epoch 122
Validation prc-auc = 0.275341
Epoch 123
Validation prc-auc = 0.276485
Epoch 124
Loss = 5.1522e-01, PNorm = 35.5064, GNorm = 1.2181, lr_0 = 8.1870e-04
Validation prc-auc = 0.266899
Epoch 125
Validation prc-auc = 0.276384
Epoch 126
Validation prc-auc = 0.274011
Epoch 127
Validation prc-auc = 0.276023
Epoch 128
Validation prc-auc = 0.263794
Epoch 129
Loss = 5.0931e-01, PNorm = 35.5969, GNorm = 1.2267, lr_0 = 8.1170e-04
Validation prc-auc = 0.260349
Epoch 130
Validation prc-auc = 0.265016
Epoch 131
Validation prc-auc = 0.294024
Epoch 132
Validation prc-auc = 0.308402
Epoch 133
Validation prc-auc = 0.307265
Epoch 134
Loss = 5.6200e-01, PNorm = 35.6730, GNorm = 1.6127, lr_0 = 8.0476e-04
Validation prc-auc = 0.315630
Epoch 135
Validation prc-auc = 0.327934
Epoch 136
Validation prc-auc = 0.332728
Epoch 137
Validation prc-auc = 0.321600
Epoch 138
Validation prc-auc = 0.288424
Epoch 139
Loss = 4.7964e-01, PNorm = 35.7333, GNorm = 1.1070, lr_0 = 7.9788e-04
Validation prc-auc = 0.294413
Epoch 140
Validation prc-auc = 0.283692
Epoch 141
Validation prc-auc = 0.275194
Epoch 142
Validation prc-auc = 0.261364
Epoch 143
Validation prc-auc = 0.251234
Epoch 144
Loss = 5.5516e-01, PNorm = 35.8166, GNorm = 1.1195, lr_0 = 7.9106e-04
Validation prc-auc = 0.286812
Epoch 145
Validation prc-auc = 0.308685
Epoch 146
Validation prc-auc = 0.321263
Epoch 147
Validation prc-auc = 0.331974
Epoch 148
Validation prc-auc = 0.307940
Epoch 149
Loss = 5.2955e-01, PNorm = 35.9187, GNorm = 1.4927, lr_0 = 7.8430e-04
Validation prc-auc = 0.282070
Epoch 150
Validation prc-auc = 0.269813
Epoch 151
Validation prc-auc = 0.201682
Epoch 152
Validation prc-auc = 0.197634
Epoch 153
Validation prc-auc = 0.257119
Epoch 154
Loss = 5.2837e-01, PNorm = 36.0477, GNorm = 2.6329, lr_0 = 7.7759e-04
Validation prc-auc = 0.283663
Epoch 155
Validation prc-auc = 0.353209
Epoch 156
Validation prc-auc = 0.355595
Epoch 157
Validation prc-auc = 0.341471
Epoch 158
Validation prc-auc = 0.321055
Epoch 159
Loss = 5.3933e-01, PNorm = 36.1726, GNorm = 1.4387, lr_0 = 7.7095e-04
Validation prc-auc = 0.290469
Epoch 160
Validation prc-auc = 0.287628
Epoch 161
Validation prc-auc = 0.258615
Epoch 162
Validation prc-auc = 0.260137
Epoch 163
Validation prc-auc = 0.272170
Epoch 164
Loss = 5.2421e-01, PNorm = 36.2864, GNorm = 1.5076, lr_0 = 7.6436e-04
Validation prc-auc = 0.304728
Epoch 165
Validation prc-auc = 0.331503
Epoch 166
Validation prc-auc = 0.278692
Epoch 167
Validation prc-auc = 0.242769
Epoch 168
Validation prc-auc = 0.261286
Epoch 169
Loss = 5.0783e-01, PNorm = 36.3978, GNorm = 1.1453, lr_0 = 7.5782e-04
Validation prc-auc = 0.322569
Epoch 170
Validation prc-auc = 0.320383
Epoch 171
Validation prc-auc = 0.260695
Epoch 172
Validation prc-auc = 0.242849
Epoch 173
Validation prc-auc = 0.250270
Epoch 174
Loss = 5.7612e-01, PNorm = 36.5073, GNorm = 1.9280, lr_0 = 7.5134e-04
Validation prc-auc = 0.243281
Epoch 175
Validation prc-auc = 0.292214
Epoch 176
Validation prc-auc = 0.297686
Epoch 177
Validation prc-auc = 0.315556
Epoch 178
Validation prc-auc = 0.324454
Epoch 179
Loss = 5.9443e-01, PNorm = 36.6400, GNorm = 2.1024, lr_0 = 7.4492e-04
Validation prc-auc = 0.327781
Epoch 180
Validation prc-auc = 0.275556
Epoch 181
Validation prc-auc = 0.260047
Epoch 182
Validation prc-auc = 0.283924
Epoch 183
Validation prc-auc = 0.321188
Epoch 184
Loss = 5.6691e-01, PNorm = 36.7602, GNorm = 1.5494, lr_0 = 7.3855e-04
Validation prc-auc = 0.299515
Epoch 185
Validation prc-auc = 0.295163
Epoch 186
Validation prc-auc = 0.313435
Epoch 187
Validation prc-auc = 0.322989
Epoch 188
Validation prc-auc = 0.301308
Epoch 189
Loss = 4.6894e-01, PNorm = 36.8662, GNorm = 2.3029, lr_0 = 7.3224e-04
Validation prc-auc = 0.299508
Epoch 190
Validation prc-auc = 0.307277
Epoch 191
Validation prc-auc = 0.307416
Epoch 192
Validation prc-auc = 0.315123
Epoch 193
Validation prc-auc = 0.331408
Epoch 194
Loss = 4.9357e-01, PNorm = 36.9592, GNorm = 2.5014, lr_0 = 7.2598e-04
Validation prc-auc = 0.294774
Epoch 195
Validation prc-auc = 0.261131
Epoch 196
Validation prc-auc = 0.254151
Epoch 197
Validation prc-auc = 0.273117
Epoch 198
Validation prc-auc = 0.312137
Epoch 199
Loss = 5.1122e-01, PNorm = 37.0735, GNorm = 1.5277, lr_0 = 7.1977e-04
Validation prc-auc = 0.326295
Epoch 200
Validation prc-auc = 0.322296
Epoch 201
Validation prc-auc = 0.323118
Epoch 202
Validation prc-auc = 0.323390
Epoch 203
Validation prc-auc = 0.335848
Epoch 204
Loss = 6.0052e-01, PNorm = 37.1689, GNorm = 1.1324, lr_0 = 7.1362e-04
Validation prc-auc = 0.358267
Epoch 205
Validation prc-auc = 0.302893
Epoch 206
Validation prc-auc = 0.263589
Epoch 207
Validation prc-auc = 0.248490
Epoch 208
Validation prc-auc = 0.255803
Epoch 209
Loss = 4.9831e-01, PNorm = 37.2614, GNorm = 2.0528, lr_0 = 7.0752e-04
Validation prc-auc = 0.298054
Epoch 210
Validation prc-auc = 0.331860
Epoch 211
Validation prc-auc = 0.322829
Epoch 212
Validation prc-auc = 0.294764
Epoch 213
Validation prc-auc = 0.265438
Epoch 214
Loss = 5.2281e-01, PNorm = 37.3596, GNorm = 1.2433, lr_0 = 7.0147e-04
Validation prc-auc = 0.256701
Epoch 215
Validation prc-auc = 0.269375
Epoch 216
Validation prc-auc = 0.263826
Epoch 217
Validation prc-auc = 0.264525
Epoch 218
Validation prc-auc = 0.256207
Epoch 219
Loss = 5.0751e-01, PNorm = 37.4599, GNorm = 1.5548, lr_0 = 6.9548e-04
Validation prc-auc = 0.276467
Epoch 220
Validation prc-auc = 0.312742
Epoch 221
Validation prc-auc = 0.348145
Epoch 222
Validation prc-auc = 0.338307
Epoch 223
Validation prc-auc = 0.299078
Epoch 224
Loss = 5.6158e-01, PNorm = 37.5473, GNorm = 1.4521, lr_0 = 6.8953e-04
Validation prc-auc = 0.244932
Epoch 225
Validation prc-auc = 0.204485
Epoch 226
Validation prc-auc = 0.151213
Epoch 227
Validation prc-auc = 0.272507
Epoch 228
Validation prc-auc = 0.275296
Epoch 229
Loss = 4.8616e-01, PNorm = 37.6671, GNorm = 1.6011, lr_0 = 6.8364e-04
Validation prc-auc = 0.279904
Epoch 230
Validation prc-auc = 0.320446
Epoch 231
Validation prc-auc = 0.330763
Epoch 232
Validation prc-auc = 0.354061
Epoch 233
Validation prc-auc = 0.335478
Epoch 234
Loss = 5.5696e-01, PNorm = 37.7621, GNorm = 1.3265, lr_0 = 6.7779e-04
Validation prc-auc = 0.287264
Epoch 235
Validation prc-auc = 0.254399
Epoch 236
Validation prc-auc = 0.259037
Epoch 237
Validation prc-auc = 0.264353
Epoch 238
Validation prc-auc = 0.271602
Epoch 239
Loss = 4.9705e-01, PNorm = 37.8444, GNorm = 1.2805, lr_0 = 6.7200e-04
Validation prc-auc = 0.302698
Epoch 240
Validation prc-auc = 0.323302
Epoch 241
Validation prc-auc = 0.318387
Epoch 242
Validation prc-auc = 0.312920
Epoch 243
Validation prc-auc = 0.288370
Epoch 244
Loss = 4.9250e-01, PNorm = 37.9153, GNorm = 1.2613, lr_0 = 6.6625e-04
Validation prc-auc = 0.263612
Epoch 245
Validation prc-auc = 0.252398
Epoch 246
Validation prc-auc = 0.264225
Epoch 247
Validation prc-auc = 0.285892
Epoch 248
Validation prc-auc = 0.292543
Epoch 249
Loss = 4.7775e-01, PNorm = 38.0061, GNorm = 2.2813, lr_0 = 6.6056e-04
Validation prc-auc = 0.307244
Epoch 250
Validation prc-auc = 0.297806
Epoch 251
Validation prc-auc = 0.275080
Epoch 252
Validation prc-auc = 0.264948
Epoch 253
Validation prc-auc = 0.262633
Epoch 254
Loss = 5.1958e-01, PNorm = 38.1112, GNorm = 1.3719, lr_0 = 6.5491e-04
Validation prc-auc = 0.265891
Epoch 255
Validation prc-auc = 0.276930
Epoch 256
Validation prc-auc = 0.289636
Epoch 257
Validation prc-auc = 0.276742
Epoch 258
Validation prc-auc = 0.294723
Epoch 259
Loss = 5.1552e-01, PNorm = 38.2337, GNorm = 1.4484, lr_0 = 6.4931e-04
Validation prc-auc = 0.318979
Epoch 260
Validation prc-auc = 0.338229
Epoch 261
Validation prc-auc = 0.307917
Epoch 262
Validation prc-auc = 0.268773
Epoch 263
Validation prc-auc = 0.264360
Epoch 264
Loss = 5.0254e-01, PNorm = 38.3283, GNorm = 2.0628, lr_0 = 6.4376e-04
Validation prc-auc = 0.256858
Epoch 265
Validation prc-auc = 0.292019
Epoch 266
Validation prc-auc = 0.307236
Epoch 267
Validation prc-auc = 0.316214
Epoch 268
Validation prc-auc = 0.319617
Epoch 269
Loss = 5.7266e-01, PNorm = 38.4317, GNorm = 1.7802, lr_0 = 6.3826e-04
Validation prc-auc = 0.319868
Epoch 270
Validation prc-auc = 0.309139
Epoch 271
Validation prc-auc = 0.302772
Epoch 272
Validation prc-auc = 0.276501
Epoch 273
Validation prc-auc = 0.249691
Epoch 274
Loss = 5.2804e-01, PNorm = 38.5272, GNorm = 1.7388, lr_0 = 6.3280e-04
Validation prc-auc = 0.241165
Epoch 275
Validation prc-auc = 0.257268
Epoch 276
Validation prc-auc = 0.288068
Epoch 277
Validation prc-auc = 0.323504
Epoch 278
Validation prc-auc = 0.322452
Epoch 279
Loss = 4.9163e-01, PNorm = 38.6313, GNorm = 1.3213, lr_0 = 6.2739e-04
Validation prc-auc = 0.283916
Epoch 280
Validation prc-auc = 0.254221
Epoch 281
Validation prc-auc = 0.249450
Epoch 282
Validation prc-auc = 0.267387
Epoch 283
Validation prc-auc = 0.262495
Epoch 284
Loss = 5.0388e-01, PNorm = 38.7166, GNorm = 2.6370, lr_0 = 6.2203e-04
Validation prc-auc = 0.285124
Epoch 285
Validation prc-auc = 0.260695
Epoch 286
Validation prc-auc = 0.280586
Epoch 287
Validation prc-auc = 0.295512
Epoch 288
Validation prc-auc = 0.344046
Epoch 289
Loss = 4.9398e-01, PNorm = 38.8073, GNorm = 2.1254, lr_0 = 6.1671e-04
Validation prc-auc = 0.342561
Epoch 290
Validation prc-auc = 0.332218
Epoch 291
Validation prc-auc = 0.318922
Epoch 292
Validation prc-auc = 0.292606
Epoch 293
Validation prc-auc = 0.275096
Epoch 294
Loss = 5.0011e-01, PNorm = 38.8726, GNorm = 1.5441, lr_0 = 6.1144e-04
Validation prc-auc = 0.278534
Epoch 295
Validation prc-auc = 0.278956
Epoch 296
Validation prc-auc = 0.274629
Epoch 297
Validation prc-auc = 0.282355
Epoch 298
Validation prc-auc = 0.295834
Epoch 299
Loss = 5.1927e-01, PNorm = 38.9551, GNorm = 1.9425, lr_0 = 6.0621e-04
Validation prc-auc = 0.292592
Model 0 best validation prc-auc = 0.500815 on epoch 12
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.414220
Ensemble test prc-auc = 0.414220
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.344576
	Seed 1 ==> test prc-auc = 0.427123
	Seed 2 ==> test prc-auc = 0.423353
	Seed 3 ==> test prc-auc = 0.387520
	Seed 4 ==> test prc-auc = 0.351275
	Seed 5 ==> test prc-auc = 0.428876
	Seed 6 ==> test prc-auc = 0.432454
	Seed 7 ==> test prc-auc = 0.443805
	Seed 8 ==> test prc-auc = 0.427474
	Seed 9 ==> test prc-auc = 0.414220
Overall test prc-auc = 0.408068 +/- 0.033159
Elapsed time = 0:03:24
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.2,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1100,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1100,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459579
Epoch 2
Validation prc-auc = 0.478557
Epoch 3
Validation prc-auc = 0.460894
Epoch 4
Loss = 9.2758e-01, PNorm = 33.2250, GNorm = 10.7310, lr_0 = 6.5000e-04
Validation prc-auc = 0.460433
Epoch 5
Validation prc-auc = 0.484285
Epoch 6
Validation prc-auc = 0.460797
Epoch 7
Validation prc-auc = 0.458024
Epoch 8
Validation prc-auc = 0.522428
Epoch 9
Loss = 7.7400e-01, PNorm = 33.2680, GNorm = 13.6139, lr_0 = 9.9743e-04
Validation prc-auc = 0.436791
Epoch 10
Validation prc-auc = 0.455958
Epoch 11
Validation prc-auc = 0.502001
Epoch 12
Validation prc-auc = 0.515124
Epoch 13
Validation prc-auc = 0.459456
Epoch 14
Loss = 7.7105e-01, PNorm = 33.3409, GNorm = 7.8564, lr_0 = 9.8890e-04
Validation prc-auc = 0.460611
Epoch 15
Validation prc-auc = 0.498006
Epoch 16
Validation prc-auc = 0.495024
Epoch 17
Validation prc-auc = 0.312882
Epoch 18
Validation prc-auc = 0.448068
Epoch 19
Loss = 6.2674e-01, PNorm = 33.4200, GNorm = 2.3877, lr_0 = 9.8045e-04
Validation prc-auc = 0.520481
Epoch 20
Validation prc-auc = 0.476786
Epoch 21
Validation prc-auc = 0.454052
Epoch 22
Validation prc-auc = 0.447318
Epoch 23
Validation prc-auc = 0.260003
Epoch 24
Loss = 6.8170e-01, PNorm = 33.4996, GNorm = 6.1826, lr_0 = 9.7207e-04
Validation prc-auc = 0.326029
Epoch 25
Validation prc-auc = 0.303704
Epoch 26
Validation prc-auc = 0.312648
Epoch 27
Validation prc-auc = 0.444306
Epoch 28
Validation prc-auc = 0.466108
Epoch 29
Loss = 5.6455e-01, PNorm = 33.6200, GNorm = 1.8745, lr_0 = 9.6376e-04
Validation prc-auc = 0.447647
Epoch 30
Validation prc-auc = 0.450100
Epoch 31
Validation prc-auc = 0.489365
Epoch 32
Validation prc-auc = 0.458582
Epoch 33
Validation prc-auc = 0.450441
Epoch 34
Loss = 6.5922e-01, PNorm = 33.7060, GNorm = 7.4300, lr_0 = 9.5552e-04
Validation prc-auc = 0.449041
Epoch 35
Validation prc-auc = 0.480459
Epoch 36
Validation prc-auc = 0.371639
Epoch 37
Validation prc-auc = 0.309576
Epoch 38
Validation prc-auc = 0.303047
Epoch 39
Loss = 6.1520e-01, PNorm = 33.7823, GNorm = 2.1906, lr_0 = 9.4735e-04
Validation prc-auc = 0.332845
Epoch 40
Validation prc-auc = 0.361665
Epoch 41
Validation prc-auc = 0.420978
Epoch 42
Validation prc-auc = 0.431098
Epoch 43
Validation prc-auc = 0.418221
Epoch 44
Loss = 5.8244e-01, PNorm = 33.8667, GNorm = 3.5792, lr_0 = 9.3925e-04
Validation prc-auc = 0.352011
Epoch 45
Validation prc-auc = 0.354967
Epoch 46
Validation prc-auc = 0.343924
Epoch 47
Validation prc-auc = 0.366127
Epoch 48
Validation prc-auc = 0.382785
Epoch 49
Loss = 5.5523e-01, PNorm = 33.9333, GNorm = 1.9433, lr_0 = 9.3122e-04
Validation prc-auc = 0.408247
Epoch 50
Validation prc-auc = 0.385638
Epoch 51
Validation prc-auc = 0.313221
Epoch 52
Validation prc-auc = 0.320353
Epoch 53
Validation prc-auc = 0.315567
Epoch 54
Loss = 5.5711e-01, PNorm = 34.0011, GNorm = 1.5116, lr_0 = 9.2326e-04
Validation prc-auc = 0.328462
Epoch 55
Validation prc-auc = 0.305967
Epoch 56
Validation prc-auc = 0.298879
Epoch 57
Validation prc-auc = 0.298727
Epoch 58
Validation prc-auc = 0.308071
Epoch 59
Loss = 5.4221e-01, PNorm = 34.1182, GNorm = 2.0469, lr_0 = 9.1537e-04
Validation prc-auc = 0.308757
Epoch 60
Validation prc-auc = 0.375447
Epoch 61
Validation prc-auc = 0.401333
Epoch 62
Validation prc-auc = 0.446720
Epoch 63
Validation prc-auc = 0.453627
Epoch 64
Loss = 4.9008e-01, PNorm = 34.2223, GNorm = 1.7405, lr_0 = 9.0754e-04
Validation prc-auc = 0.480878
Epoch 65
Validation prc-auc = 0.475912
Epoch 66
Validation prc-auc = 0.369892
Epoch 67
Validation prc-auc = 0.290379
Epoch 68
Validation prc-auc = 0.294081
Epoch 69
Loss = 5.6852e-01, PNorm = 34.3082, GNorm = 3.3749, lr_0 = 8.9978e-04
Validation prc-auc = 0.319100
Epoch 70
Validation prc-auc = 0.326601
Epoch 71
Validation prc-auc = 0.315592
Epoch 72
Validation prc-auc = 0.317845
Epoch 73
Validation prc-auc = 0.268793
Epoch 74
Loss = 5.7020e-01, PNorm = 34.4609, GNorm = 1.6558, lr_0 = 8.9209e-04
Validation prc-auc = 0.266146
Epoch 75
Validation prc-auc = 0.276537
Epoch 76
Validation prc-auc = 0.291556
Epoch 77
Validation prc-auc = 0.321313
Epoch 78
Validation prc-auc = 0.311849
Epoch 79
Loss = 5.8746e-01, PNorm = 34.5760, GNorm = 2.1597, lr_0 = 8.8447e-04
Validation prc-auc = 0.309751
Epoch 80
Validation prc-auc = 0.316771
Epoch 81
Validation prc-auc = 0.326910
Epoch 82
Validation prc-auc = 0.311965
Epoch 83
Validation prc-auc = 0.311602
Epoch 84
Loss = 6.1103e-01, PNorm = 34.6443, GNorm = 1.5198, lr_0 = 8.7691e-04
Validation prc-auc = 0.294782
Epoch 85
Validation prc-auc = 0.280647
Epoch 86
Validation prc-auc = 0.305568
Epoch 87
Validation prc-auc = 0.331300
Epoch 88
Validation prc-auc = 0.385079
Epoch 89
Loss = 5.4795e-01, PNorm = 34.7122, GNorm = 2.0176, lr_0 = 8.6941e-04
Validation prc-auc = 0.312738
Epoch 90
Validation prc-auc = 0.299684
Epoch 91
Validation prc-auc = 0.301468
Epoch 92
Validation prc-auc = 0.320366
Epoch 93
Validation prc-auc = 0.271381
Epoch 94
Loss = 5.6674e-01, PNorm = 34.7947, GNorm = 1.6066, lr_0 = 8.6198e-04
Validation prc-auc = 0.247470
Epoch 95
Validation prc-auc = 0.241917
Epoch 96
Validation prc-auc = 0.254455
Epoch 97
Validation prc-auc = 0.246304
Epoch 98
Validation prc-auc = 0.296920
Epoch 99
Loss = 5.2998e-01, PNorm = 34.9156, GNorm = 1.4819, lr_0 = 8.5461e-04
Validation prc-auc = 0.324137
Epoch 100
Validation prc-auc = 0.383922
Epoch 101
Validation prc-auc = 0.431371
Epoch 102
Validation prc-auc = 0.329929
Epoch 103
Validation prc-auc = 0.311378
Epoch 104
Loss = 5.4794e-01, PNorm = 35.0153, GNorm = 1.7468, lr_0 = 8.4730e-04
Validation prc-auc = 0.258465
Epoch 105
Validation prc-auc = 0.252017
Epoch 106
Validation prc-auc = 0.209194
Epoch 107
Validation prc-auc = 0.259634
Epoch 108
Validation prc-auc = 0.297493
Epoch 109
Loss = 5.5375e-01, PNorm = 35.1432, GNorm = 2.8462, lr_0 = 8.4006e-04
Validation prc-auc = 0.332343
Epoch 110
Validation prc-auc = 0.317677
Epoch 111
Validation prc-auc = 0.325409
Epoch 112
Validation prc-auc = 0.330303
Epoch 113
Validation prc-auc = 0.329603
Epoch 114
Loss = 5.3808e-01, PNorm = 35.2475, GNorm = 2.1421, lr_0 = 8.3288e-04
Validation prc-auc = 0.268669
Epoch 115
Validation prc-auc = 0.269471
Epoch 116
Validation prc-auc = 0.247209
Epoch 117
Validation prc-auc = 0.290249
Epoch 118
Validation prc-auc = 0.329623
Epoch 119
Loss = 4.7657e-01, PNorm = 35.3660, GNorm = 1.9463, lr_0 = 8.2576e-04
Validation prc-auc = 0.368958
Epoch 120
Validation prc-auc = 0.328639
Epoch 121
Validation prc-auc = 0.317823
Epoch 122
Validation prc-auc = 0.349904
Epoch 123
Validation prc-auc = 0.347625
Epoch 124
Loss = 5.9017e-01, PNorm = 35.4639, GNorm = 1.8829, lr_0 = 8.1870e-04
Validation prc-auc = 0.254841
Epoch 125
Validation prc-auc = 0.241880
Epoch 126
Validation prc-auc = 0.250580
Epoch 127
Validation prc-auc = 0.281164
Epoch 128
Validation prc-auc = 0.299386
Epoch 129
Loss = 4.9999e-01, PNorm = 35.5831, GNorm = 4.7056, lr_0 = 8.1170e-04
Validation prc-auc = 0.315826
Epoch 130
Validation prc-auc = 0.313467
Epoch 131
Validation prc-auc = 0.318046
Epoch 132
Validation prc-auc = 0.358484
Epoch 133
Validation prc-auc = 0.370387
Epoch 134
Loss = 5.3738e-01, PNorm = 35.6711, GNorm = 1.2921, lr_0 = 8.0476e-04
Validation prc-auc = 0.328954
Epoch 135
Validation prc-auc = 0.287312
Epoch 136
Validation prc-auc = 0.254338
Epoch 137
Validation prc-auc = 0.284273
Epoch 138
Validation prc-auc = 0.332408
Epoch 139
Loss = 5.2410e-01, PNorm = 35.7391, GNorm = 1.4550, lr_0 = 7.9788e-04
Validation prc-auc = 0.325057
Epoch 140
Validation prc-auc = 0.315848
Epoch 141
Validation prc-auc = 0.313370
Epoch 142
Validation prc-auc = 0.301915
Epoch 143
Validation prc-auc = 0.279347
Epoch 144
Loss = 5.1594e-01, PNorm = 35.8297, GNorm = 1.2804, lr_0 = 7.9106e-04
Validation prc-auc = 0.250745
Epoch 145
Validation prc-auc = 0.250745
Epoch 146
Validation prc-auc = 0.261668
Epoch 147
Validation prc-auc = 0.263798
Epoch 148
Validation prc-auc = 0.301474
Epoch 149
Loss = 5.0957e-01, PNorm = 35.9631, GNorm = 1.8710, lr_0 = 7.8430e-04
Validation prc-auc = 0.325675
Epoch 150
Validation prc-auc = 0.294308
Epoch 151
Validation prc-auc = 0.264008
Epoch 152
Validation prc-auc = 0.257535
Epoch 153
Validation prc-auc = 0.265376
Epoch 154
Loss = 5.1875e-01, PNorm = 36.0815, GNorm = 1.1944, lr_0 = 7.7759e-04
Validation prc-auc = 0.265702
Epoch 155
Validation prc-auc = 0.255144
Epoch 156
Validation prc-auc = 0.251415
Epoch 157
Validation prc-auc = 0.273412
Epoch 158
Validation prc-auc = 0.326301
Epoch 159
Loss = 5.1069e-01, PNorm = 36.2031, GNorm = 1.6204, lr_0 = 7.7095e-04
Validation prc-auc = 0.329733
Epoch 160
Validation prc-auc = 0.352243
Epoch 161
Validation prc-auc = 0.350516
Epoch 162
Validation prc-auc = 0.331023
Epoch 163
Validation prc-auc = 0.325573
Epoch 164
Loss = 5.6566e-01, PNorm = 36.2760, GNorm = 1.1066, lr_0 = 7.6436e-04
Validation prc-auc = 0.206903
Epoch 165
Validation prc-auc = 0.109392
Epoch 166
Validation prc-auc = 0.166994
Epoch 167
Validation prc-auc = 0.253876
Epoch 168
Validation prc-auc = 0.347227
Epoch 169
Loss = 5.0897e-01, PNorm = 36.4440, GNorm = 1.2664, lr_0 = 7.5782e-04
Validation prc-auc = 0.345763
Epoch 170
Validation prc-auc = 0.339711
Epoch 171
Validation prc-auc = 0.326344
Epoch 172
Validation prc-auc = 0.326170
Epoch 173
Validation prc-auc = 0.284896
Epoch 174
Loss = 5.4427e-01, PNorm = 36.5732, GNorm = 1.5687, lr_0 = 7.5134e-04
Validation prc-auc = 0.188852
Epoch 175
Validation prc-auc = 0.177074
Epoch 176
Validation prc-auc = 0.263462
Epoch 177
Validation prc-auc = 0.284094
Epoch 178
Validation prc-auc = 0.317618
Epoch 179
Loss = 5.6945e-01, PNorm = 36.7197, GNorm = 1.3045, lr_0 = 7.4492e-04
Validation prc-auc = 0.323637
Epoch 180
Validation prc-auc = 0.325669
Epoch 181
Validation prc-auc = 0.335278
Epoch 182
Validation prc-auc = 0.337110
Epoch 183
Validation prc-auc = 0.288884
Epoch 184
Loss = 4.9892e-01, PNorm = 36.8317, GNorm = 1.4457, lr_0 = 7.3855e-04
Validation prc-auc = 0.273011
Epoch 185
Validation prc-auc = 0.270025
Epoch 186
Validation prc-auc = 0.269862
Epoch 187
Validation prc-auc = 0.264023
Epoch 188
Validation prc-auc = 0.287019
Epoch 189
Loss = 5.4390e-01, PNorm = 36.9495, GNorm = 1.1475, lr_0 = 7.3224e-04
Validation prc-auc = 0.294271
Epoch 190
Validation prc-auc = 0.284536
Epoch 191
Validation prc-auc = 0.269124
Epoch 192
Validation prc-auc = 0.259950
Epoch 193
Validation prc-auc = 0.279132
Epoch 194
Loss = 5.6055e-01, PNorm = 37.0468, GNorm = 1.6871, lr_0 = 7.2598e-04
Validation prc-auc = 0.276714
Epoch 195
Validation prc-auc = 0.261677
Epoch 196
Validation prc-auc = 0.251777
Epoch 197
Validation prc-auc = 0.264689
Epoch 198
Validation prc-auc = 0.272957
Epoch 199
Loss = 5.3704e-01, PNorm = 37.1574, GNorm = 1.0504, lr_0 = 7.1977e-04
Validation prc-auc = 0.294341
Epoch 200
Validation prc-auc = 0.314879
Epoch 201
Validation prc-auc = 0.322070
Epoch 202
Validation prc-auc = 0.318148
Epoch 203
Validation prc-auc = 0.286512
Epoch 204
Loss = 5.1313e-01, PNorm = 37.2631, GNorm = 2.2704, lr_0 = 7.1362e-04
Validation prc-auc = 0.291726
Epoch 205
Validation prc-auc = 0.317199
Epoch 206
Validation prc-auc = 0.339857
Epoch 207
Validation prc-auc = 0.332148
Epoch 208
Validation prc-auc = 0.331537
Epoch 209
Loss = 4.9753e-01, PNorm = 37.3403, GNorm = 1.4364, lr_0 = 7.0752e-04
Validation prc-auc = 0.323528
Epoch 210
Validation prc-auc = 0.318378
Epoch 211
Validation prc-auc = 0.274270
Epoch 212
Validation prc-auc = 0.181704
Epoch 213
Validation prc-auc = 0.156334
Epoch 214
Loss = 5.5476e-01, PNorm = 37.4367, GNorm = 2.3359, lr_0 = 7.0147e-04
Validation prc-auc = 0.257629
Epoch 215
Validation prc-auc = 0.262845
Epoch 216
Validation prc-auc = 0.328595
Epoch 217
Validation prc-auc = 0.318201
Epoch 218
Validation prc-auc = 0.317398
Epoch 219
Loss = 5.5562e-01, PNorm = 37.5909, GNorm = 1.3773, lr_0 = 6.9548e-04
Validation prc-auc = 0.346751
Epoch 220
Validation prc-auc = 0.348939
Epoch 221
Validation prc-auc = 0.276734
Epoch 222
Validation prc-auc = 0.251922
Epoch 223
Validation prc-auc = 0.260006
Epoch 224
Loss = 5.8033e-01, PNorm = 37.6912, GNorm = 1.3594, lr_0 = 6.8953e-04
Validation prc-auc = 0.177316
Epoch 225
Validation prc-auc = 0.187169
Epoch 226
Validation prc-auc = 0.260401
Epoch 227
Validation prc-auc = 0.254759
Epoch 228
Validation prc-auc = 0.295505
Epoch 229
Loss = 5.7533e-01, PNorm = 37.8245, GNorm = 2.4683, lr_0 = 6.8364e-04
Validation prc-auc = 0.328886
Epoch 230
Validation prc-auc = 0.346520
Epoch 231
Validation prc-auc = 0.327051
Epoch 232
Validation prc-auc = 0.303788
Epoch 233
Validation prc-auc = 0.316627
Epoch 234
Loss = 5.3101e-01, PNorm = 37.9303, GNorm = 3.0391, lr_0 = 6.7779e-04
Validation prc-auc = 0.322773
Epoch 235
Validation prc-auc = 0.342764
Epoch 236
Validation prc-auc = 0.351103
Epoch 237
Validation prc-auc = 0.340769
Epoch 238
Validation prc-auc = 0.323778
Epoch 239
Loss = 5.0688e-01, PNorm = 38.0082, GNorm = 1.5878, lr_0 = 6.7200e-04
Validation prc-auc = 0.316215
Epoch 240
Validation prc-auc = 0.317158
Epoch 241
Validation prc-auc = 0.307657
Epoch 242
Validation prc-auc = 0.296687
Epoch 243
Validation prc-auc = 0.287668
Epoch 244
Loss = 5.1788e-01, PNorm = 38.0856, GNorm = 1.5063, lr_0 = 6.6625e-04
Validation prc-auc = 0.279446
Epoch 245
Validation prc-auc = 0.266810
Epoch 246
Validation prc-auc = 0.287592
Epoch 247
Validation prc-auc = 0.301871
Epoch 248
Validation prc-auc = 0.316022
Epoch 249
Loss = 5.0158e-01, PNorm = 38.1747, GNorm = 1.0857, lr_0 = 6.6056e-04
Validation prc-auc = 0.294339
Epoch 250
Validation prc-auc = 0.284192
Epoch 251
Validation prc-auc = 0.267968
Epoch 252
Validation prc-auc = 0.274375
Epoch 253
Validation prc-auc = 0.286414
Epoch 254
Loss = 5.2062e-01, PNorm = 38.2541, GNorm = 1.7148, lr_0 = 6.5491e-04
Validation prc-auc = 0.304411
Epoch 255
Validation prc-auc = 0.295642
Epoch 256
Validation prc-auc = 0.277149
Epoch 257
Validation prc-auc = 0.277047
Epoch 258
Validation prc-auc = 0.278461
Epoch 259
Loss = 4.9588e-01, PNorm = 38.3673, GNorm = 1.8067, lr_0 = 6.4931e-04
Validation prc-auc = 0.294286
Epoch 260
Validation prc-auc = 0.297853
Epoch 261
Validation prc-auc = 0.302395
Epoch 262
Validation prc-auc = 0.315286
Epoch 263
Validation prc-auc = 0.340964
Epoch 264
Loss = 6.0198e-01, PNorm = 38.4753, GNorm = 1.8865, lr_0 = 6.4376e-04
Validation prc-auc = 0.344212
Epoch 265
Validation prc-auc = 0.316620
Epoch 266
Validation prc-auc = 0.289410
Epoch 267
Validation prc-auc = 0.267428
Epoch 268
Validation prc-auc = 0.261799
Epoch 269
Loss = 5.5191e-01, PNorm = 38.5611, GNorm = 1.4316, lr_0 = 6.3826e-04
Validation prc-auc = 0.271017
Epoch 270
Validation prc-auc = 0.306868
Epoch 271
Validation prc-auc = 0.330176
Epoch 272
Validation prc-auc = 0.328154
Epoch 273
Validation prc-auc = 0.328175
Epoch 274
Loss = 5.0167e-01, PNorm = 38.6474, GNorm = 1.4352, lr_0 = 6.3280e-04
Validation prc-auc = 0.345490
Epoch 275
Validation prc-auc = 0.350703
Epoch 276
Validation prc-auc = 0.341369
Epoch 277
Validation prc-auc = 0.327909
Epoch 278
Validation prc-auc = 0.331942
Epoch 279
Loss = 4.7643e-01, PNorm = 38.7152, GNorm = 1.1277, lr_0 = 6.2739e-04
Validation prc-auc = 0.308219
Epoch 280
Validation prc-auc = 0.286884
Epoch 281
Validation prc-auc = 0.286295
Epoch 282
Validation prc-auc = 0.275946
Epoch 283
Validation prc-auc = 0.283184
Epoch 284
Loss = 4.8876e-01, PNorm = 38.8181, GNorm = 1.4899, lr_0 = 6.2203e-04
Validation prc-auc = 0.297136
Epoch 285
Validation prc-auc = 0.297378
Epoch 286
Validation prc-auc = 0.308448
Epoch 287
Validation prc-auc = 0.292266
Epoch 288
Validation prc-auc = 0.308865
Epoch 289
Loss = 5.3120e-01, PNorm = 38.9331, GNorm = 1.4636, lr_0 = 6.1671e-04
Validation prc-auc = 0.300996
Epoch 290
Validation prc-auc = 0.309353
Epoch 291
Validation prc-auc = 0.312187
Epoch 292
Validation prc-auc = 0.326953
Epoch 293
Validation prc-auc = 0.321311
Epoch 294
Loss = 5.2311e-01, PNorm = 39.0460, GNorm = 1.0338, lr_0 = 6.1144e-04
Validation prc-auc = 0.297297
Epoch 295
Validation prc-auc = 0.285982
Epoch 296
Validation prc-auc = 0.285126
Epoch 297
Validation prc-auc = 0.286316
Epoch 298
Validation prc-auc = 0.311124
Epoch 299
Loss = 5.4209e-01, PNorm = 39.1539, GNorm = 1.8494, lr_0 = 6.0621e-04
Validation prc-auc = 0.308179
Model 0 best validation prc-auc = 0.522428 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.344576
Ensemble test prc-auc = 0.344576
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.460155
Epoch 2
Validation prc-auc = 0.454620
Epoch 3
Validation prc-auc = 0.461209
Epoch 4
Loss = 9.2124e-01, PNorm = 33.2276, GNorm = 13.3121, lr_0 = 6.5000e-04
Validation prc-auc = 0.461145
Epoch 5
Validation prc-auc = 0.522256
Epoch 6
Validation prc-auc = 0.461240
Epoch 7
Validation prc-auc = 0.460803
Epoch 8
Validation prc-auc = 0.506252
Epoch 9
Loss = 8.8146e-01, PNorm = 33.2678, GNorm = 15.1239, lr_0 = 9.9743e-04
Validation prc-auc = 0.478584
Epoch 10
Validation prc-auc = 0.473830
Epoch 11
Validation prc-auc = 0.495573
Epoch 12
Validation prc-auc = 0.473945
Epoch 13
Validation prc-auc = 0.359328
Epoch 14
Loss = 6.3729e-01, PNorm = 33.3284, GNorm = 3.0483, lr_0 = 9.8890e-04
Validation prc-auc = 0.381465
Epoch 15
Validation prc-auc = 0.469960
Epoch 16
Validation prc-auc = 0.467609
Epoch 17
Validation prc-auc = 0.477158
Epoch 18
Validation prc-auc = 0.216089
Epoch 19
Loss = 7.1446e-01, PNorm = 33.4085, GNorm = 2.1095, lr_0 = 9.8045e-04
Validation prc-auc = 0.443876
Epoch 20
Validation prc-auc = 0.452463
Epoch 21
Validation prc-auc = 0.472505
Epoch 22
Validation prc-auc = 0.477280
Epoch 23
Validation prc-auc = 0.465597
Epoch 24
Loss = 5.7409e-01, PNorm = 33.4892, GNorm = 2.7669, lr_0 = 9.7207e-04
Validation prc-auc = 0.471357
Epoch 25
Validation prc-auc = 0.414988
Epoch 26
Validation prc-auc = 0.321257
Epoch 27
Validation prc-auc = 0.227656
Epoch 28
Validation prc-auc = 0.273218
Epoch 29
Loss = 6.0422e-01, PNorm = 33.5785, GNorm = 3.8515, lr_0 = 9.6376e-04
Validation prc-auc = 0.309099
Epoch 30
Validation prc-auc = 0.456827
Epoch 31
Validation prc-auc = 0.475927
Epoch 32
Validation prc-auc = 0.455362
Epoch 33
Validation prc-auc = 0.471332
Epoch 34
Loss = 5.4289e-01, PNorm = 33.6838, GNorm = 2.5036, lr_0 = 9.5552e-04
Validation prc-auc = 0.456792
Epoch 35
Validation prc-auc = 0.462403
Epoch 36
Validation prc-auc = 0.483904
Epoch 37
Validation prc-auc = 0.462915
Epoch 38
Validation prc-auc = 0.432206
Epoch 39
Loss = 6.0838e-01, PNorm = 33.7434, GNorm = 2.8817, lr_0 = 9.4735e-04
Validation prc-auc = 0.290777
Epoch 40
Validation prc-auc = 0.276351
Epoch 41
Validation prc-auc = 0.267285
Epoch 42
Validation prc-auc = 0.281544
Epoch 43
Validation prc-auc = 0.298366
Epoch 44
Loss = 5.9561e-01, PNorm = 33.8287, GNorm = 2.0052, lr_0 = 9.3925e-04
Validation prc-auc = 0.374295
Epoch 45
Validation prc-auc = 0.439164
Epoch 46
Validation prc-auc = 0.474654
Epoch 47
Validation prc-auc = 0.464690
Epoch 48
Validation prc-auc = 0.322938
Epoch 49
Loss = 5.8801e-01, PNorm = 33.9029, GNorm = 1.7008, lr_0 = 9.3122e-04
Validation prc-auc = 0.305463
Epoch 50
Validation prc-auc = 0.287410
Epoch 51
Validation prc-auc = 0.265325
Epoch 52
Validation prc-auc = 0.261091
Epoch 53
Validation prc-auc = 0.259161
Epoch 54
Loss = 6.6421e-01, PNorm = 34.0007, GNorm = 2.1831, lr_0 = 9.2326e-04
Validation prc-auc = 0.276811
Epoch 55
Validation prc-auc = 0.286332
Epoch 56
Validation prc-auc = 0.259695
Epoch 57
Validation prc-auc = 0.258394
Epoch 58
Validation prc-auc = 0.308480
Epoch 59
Loss = 6.0491e-01, PNorm = 34.0943, GNorm = 7.9462, lr_0 = 9.1537e-04
Validation prc-auc = 0.347699
Epoch 60
Validation prc-auc = 0.418566
Epoch 61
Validation prc-auc = 0.448546
Epoch 62
Validation prc-auc = 0.488036
Epoch 63
Validation prc-auc = 0.478616
Epoch 64
Loss = 5.4684e-01, PNorm = 34.1673, GNorm = 2.4572, lr_0 = 9.0754e-04
Validation prc-auc = 0.450651
Epoch 65
Validation prc-auc = 0.394285
Epoch 66
Validation prc-auc = 0.369989
Epoch 67
Validation prc-auc = 0.342294
Epoch 68
Validation prc-auc = 0.297573
Epoch 69
Loss = 5.8041e-01, PNorm = 34.2346, GNorm = 2.3402, lr_0 = 8.9978e-04
Validation prc-auc = 0.302384
Epoch 70
Validation prc-auc = 0.332613
Epoch 71
Validation prc-auc = 0.340277
Epoch 72
Validation prc-auc = 0.349508
Epoch 73
Validation prc-auc = 0.362983
Epoch 74
Loss = 5.8483e-01, PNorm = 34.3313, GNorm = 1.7631, lr_0 = 8.9209e-04
Validation prc-auc = 0.349573
Epoch 75
Validation prc-auc = 0.327142
Epoch 76
Validation prc-auc = 0.325011
Epoch 77
Validation prc-auc = 0.346180
Epoch 78
Validation prc-auc = 0.346112
Epoch 79
Loss = 5.7653e-01, PNorm = 34.4038, GNorm = 2.4425, lr_0 = 8.8447e-04
Validation prc-auc = 0.325026
Epoch 80
Validation prc-auc = 0.335939
Epoch 81
Validation prc-auc = 0.349116
Epoch 82
Validation prc-auc = 0.324461
Epoch 83
Validation prc-auc = 0.317167
Epoch 84
Loss = 5.5937e-01, PNorm = 34.4795, GNorm = 1.5031, lr_0 = 8.7691e-04
Validation prc-auc = 0.326721
Epoch 85
Validation prc-auc = 0.331968
Epoch 86
Validation prc-auc = 0.284350
Epoch 87
Validation prc-auc = 0.253988
Epoch 88
Validation prc-auc = 0.247918
Epoch 89
Loss = 5.8673e-01, PNorm = 34.5603, GNorm = 1.4994, lr_0 = 8.6941e-04
Validation prc-auc = 0.268449
Epoch 90
Validation prc-auc = 0.309238
Epoch 91
Validation prc-auc = 0.317578
Epoch 92
Validation prc-auc = 0.300398
Epoch 93
Validation prc-auc = 0.288873
Epoch 94
Loss = 6.2598e-01, PNorm = 34.6577, GNorm = 1.6220, lr_0 = 8.6198e-04
Validation prc-auc = 0.278498
Epoch 95
Validation prc-auc = 0.263419
Epoch 96
Validation prc-auc = 0.249276
Epoch 97
Validation prc-auc = 0.244798
Epoch 98
Validation prc-auc = 0.297327
Epoch 99
Loss = 5.5402e-01, PNorm = 34.7648, GNorm = 1.6107, lr_0 = 8.5461e-04
Validation prc-auc = 0.332497
Epoch 100
Validation prc-auc = 0.318606
Epoch 101
Validation prc-auc = 0.314315
Epoch 102
Validation prc-auc = 0.317830
Epoch 103
Validation prc-auc = 0.300662
Epoch 104
Loss = 5.4337e-01, PNorm = 34.8505, GNorm = 1.4827, lr_0 = 8.4730e-04
Validation prc-auc = 0.286963
Epoch 105
Validation prc-auc = 0.270958
Epoch 106
Validation prc-auc = 0.252836
Epoch 107
Validation prc-auc = 0.267908
Epoch 108
Validation prc-auc = 0.316170
Epoch 109
Loss = 4.8464e-01, PNorm = 34.9451, GNorm = 1.4487, lr_0 = 8.4006e-04
Validation prc-auc = 0.345373
Epoch 110
Validation prc-auc = 0.332062
Epoch 111
Validation prc-auc = 0.315907
Epoch 112
Validation prc-auc = 0.322421
Epoch 113
Validation prc-auc = 0.277029
Epoch 114
Loss = 5.8912e-01, PNorm = 35.0319, GNorm = 2.0891, lr_0 = 8.3288e-04
Validation prc-auc = 0.208494
Epoch 115
Validation prc-auc = 0.262510
Epoch 116
Validation prc-auc = 0.266477
Epoch 117
Validation prc-auc = 0.313966
Epoch 118
Validation prc-auc = 0.327974
Epoch 119
Loss = 5.8319e-01, PNorm = 35.1500, GNorm = 1.4167, lr_0 = 8.2576e-04
Validation prc-auc = 0.346376
Epoch 120
Validation prc-auc = 0.344399
Epoch 121
Validation prc-auc = 0.321350
Epoch 122
Validation prc-auc = 0.310888
Epoch 123
Validation prc-auc = 0.316808
Epoch 124
Loss = 5.6143e-01, PNorm = 35.2344, GNorm = 1.5182, lr_0 = 8.1870e-04
Validation prc-auc = 0.289205
Epoch 125
Validation prc-auc = 0.274883
Epoch 126
Validation prc-auc = 0.290788
Epoch 127
Validation prc-auc = 0.324963
Epoch 128
Validation prc-auc = 0.372226
Epoch 129
Loss = 5.3569e-01, PNorm = 35.3315, GNorm = 1.7185, lr_0 = 8.1170e-04
Validation prc-auc = 0.327865
Epoch 130
Validation prc-auc = 0.313803
Epoch 131
Validation prc-auc = 0.307706
Epoch 132
Validation prc-auc = 0.315303
Epoch 133
Validation prc-auc = 0.328214
Epoch 134
Loss = 5.8350e-01, PNorm = 35.4246, GNorm = 1.2244, lr_0 = 8.0476e-04
Validation prc-auc = 0.341479
Epoch 135
Validation prc-auc = 0.323277
Epoch 136
Validation prc-auc = 0.273710
Epoch 137
Validation prc-auc = 0.266936
Epoch 138
Validation prc-auc = 0.306720
Epoch 139
Loss = 4.6206e-01, PNorm = 35.5315, GNorm = 1.7035, lr_0 = 7.9788e-04
Validation prc-auc = 0.338522
Epoch 140
Validation prc-auc = 0.338106
Epoch 141
Validation prc-auc = 0.324496
Epoch 142
Validation prc-auc = 0.365039
Epoch 143
Validation prc-auc = 0.344905
Epoch 144
Loss = 5.1201e-01, PNorm = 35.6169, GNorm = 1.3874, lr_0 = 7.9106e-04
Validation prc-auc = 0.342889
Epoch 145
Validation prc-auc = 0.329725
Epoch 146
Validation prc-auc = 0.314982
Epoch 147
Validation prc-auc = 0.328361
Epoch 148
Validation prc-auc = 0.329115
Epoch 149
Loss = 5.7307e-01, PNorm = 35.6856, GNorm = 1.3663, lr_0 = 7.8430e-04
Validation prc-auc = 0.265412
Epoch 150
Validation prc-auc = 0.255396
Epoch 151
Validation prc-auc = 0.245351
Epoch 152
Validation prc-auc = 0.289794
Epoch 153
Validation prc-auc = 0.334592
Epoch 154
Loss = 5.2342e-01, PNorm = 35.7755, GNorm = 3.2815, lr_0 = 7.7759e-04
Validation prc-auc = 0.339629
Epoch 155
Validation prc-auc = 0.319372
Epoch 156
Validation prc-auc = 0.318584
Epoch 157
Validation prc-auc = 0.324592
Epoch 158
Validation prc-auc = 0.315750
Epoch 159
Loss = 5.1993e-01, PNorm = 35.8623, GNorm = 2.3571, lr_0 = 7.7095e-04
Validation prc-auc = 0.277951
Epoch 160
Validation prc-auc = 0.284740
Epoch 161
Validation prc-auc = 0.278812
Epoch 162
Validation prc-auc = 0.312269
Epoch 163
Validation prc-auc = 0.340796
Epoch 164
Loss = 5.4465e-01, PNorm = 35.9742, GNorm = 1.3163, lr_0 = 7.6436e-04
Validation prc-auc = 0.352680
Epoch 165
Validation prc-auc = 0.337837
Epoch 166
Validation prc-auc = 0.286667
Epoch 167
Validation prc-auc = 0.266827
Epoch 168
Validation prc-auc = 0.292874
Epoch 169
Loss = 5.4052e-01, PNorm = 36.0757, GNorm = 2.1142, lr_0 = 7.5782e-04
Validation prc-auc = 0.313891
Epoch 170
Validation prc-auc = 0.277082
Epoch 171
Validation prc-auc = 0.275212
Epoch 172
Validation prc-auc = 0.285105
Epoch 173
Validation prc-auc = 0.329554
Epoch 174
Loss = 5.4352e-01, PNorm = 36.1873, GNorm = 1.4083, lr_0 = 7.5134e-04
Validation prc-auc = 0.360460
Epoch 175
Validation prc-auc = 0.364797
Epoch 176
Validation prc-auc = 0.268122
Epoch 177
Validation prc-auc = 0.243058
Epoch 178
Validation prc-auc = 0.249709
Epoch 179
Loss = 5.4054e-01, PNorm = 36.2881, GNorm = 1.3009, lr_0 = 7.4492e-04
Validation prc-auc = 0.270774
Epoch 180
Validation prc-auc = 0.279120
Epoch 181
Validation prc-auc = 0.287277
Epoch 182
Validation prc-auc = 0.303664
Epoch 183
Validation prc-auc = 0.326251
Epoch 184
Loss = 4.8081e-01, PNorm = 36.4140, GNorm = 1.0945, lr_0 = 7.3855e-04
Validation prc-auc = 0.332338
Epoch 185
Validation prc-auc = 0.336141
Epoch 186
Validation prc-auc = 0.350574
Epoch 187
Validation prc-auc = 0.359377
Epoch 188
Validation prc-auc = 0.354201
Epoch 189
Loss = 5.9894e-01, PNorm = 36.4994, GNorm = 2.5943, lr_0 = 7.3224e-04
Validation prc-auc = 0.297447
Epoch 190
Validation prc-auc = 0.249078
Epoch 191
Validation prc-auc = 0.186835
Epoch 192
Validation prc-auc = 0.269467
Epoch 193
Validation prc-auc = 0.286017
Epoch 194
Loss = 5.2048e-01, PNorm = 36.6424, GNorm = 1.1046, lr_0 = 7.2598e-04
Validation prc-auc = 0.306505
Epoch 195
Validation prc-auc = 0.335812
Epoch 196
Validation prc-auc = 0.327268
Epoch 197
Validation prc-auc = 0.323111
Epoch 198
Validation prc-auc = 0.307023
Epoch 199
Loss = 5.1334e-01, PNorm = 36.7821, GNorm = 2.4590, lr_0 = 7.1977e-04
Validation prc-auc = 0.303720
Epoch 200
Validation prc-auc = 0.261986
Epoch 201
Validation prc-auc = 0.248913
Epoch 202
Validation prc-auc = 0.249607
Epoch 203
Validation prc-auc = 0.299454
Epoch 204
Loss = 5.4053e-01, PNorm = 36.9365, GNorm = 1.7010, lr_0 = 7.1362e-04
Validation prc-auc = 0.339864
Epoch 205
Validation prc-auc = 0.336173
Epoch 206
Validation prc-auc = 0.320394
Epoch 207
Validation prc-auc = 0.314485
Epoch 208
Validation prc-auc = 0.307070
Epoch 209
Loss = 5.1884e-01, PNorm = 37.0571, GNorm = 1.7390, lr_0 = 7.0752e-04
Validation prc-auc = 0.301411
Epoch 210
Validation prc-auc = 0.286640
Epoch 211
Validation prc-auc = 0.303645
Epoch 212
Validation prc-auc = 0.313234
Epoch 213
Validation prc-auc = 0.338394
Epoch 214
Loss = 5.2401e-01, PNorm = 37.1365, GNorm = 1.3552, lr_0 = 7.0147e-04
Validation prc-auc = 0.337329
Epoch 215
Validation prc-auc = 0.295409
Epoch 216
Validation prc-auc = 0.300698
Epoch 217
Validation prc-auc = 0.307969
Epoch 218
Validation prc-auc = 0.324678
Epoch 219
Loss = 5.1612e-01, PNorm = 37.1902, GNorm = 0.9840, lr_0 = 6.9548e-04
Validation prc-auc = 0.343167
Epoch 220
Validation prc-auc = 0.315780
Epoch 221
Validation prc-auc = 0.262270
Epoch 222
Validation prc-auc = 0.252679
Epoch 223
Validation prc-auc = 0.249782
Epoch 224
Loss = 4.9862e-01, PNorm = 37.2420, GNorm = 1.3669, lr_0 = 6.8953e-04
Validation prc-auc = 0.269417
Epoch 225
Validation prc-auc = 0.282103
Epoch 226
Validation prc-auc = 0.270299
Epoch 227
Validation prc-auc = 0.262318
Epoch 228
Validation prc-auc = 0.283494
Epoch 229
Loss = 5.4397e-01, PNorm = 37.3429, GNorm = 1.3768, lr_0 = 6.8364e-04
Validation prc-auc = 0.297218
Epoch 230
Validation prc-auc = 0.278714
Epoch 231
Validation prc-auc = 0.275666
Epoch 232
Validation prc-auc = 0.270427
Epoch 233
Validation prc-auc = 0.274582
Epoch 234
Loss = 5.3188e-01, PNorm = 37.4426, GNorm = 1.0228, lr_0 = 6.7779e-04
Validation prc-auc = 0.274133
Epoch 235
Validation prc-auc = 0.285444
Epoch 236
Validation prc-auc = 0.303934
Epoch 237
Validation prc-auc = 0.307861
Epoch 238
Validation prc-auc = 0.304451
Epoch 239
Loss = 5.4424e-01, PNorm = 37.5325, GNorm = 2.3838, lr_0 = 6.7200e-04
Validation prc-auc = 0.296477
Epoch 240
Validation prc-auc = 0.268881
Epoch 241
Validation prc-auc = 0.263011
Epoch 242
Validation prc-auc = 0.269003
Epoch 243
Validation prc-auc = 0.285786
Epoch 244
Loss = 5.1263e-01, PNorm = 37.6492, GNorm = 1.4617, lr_0 = 6.6625e-04
Validation prc-auc = 0.296816
Epoch 245
Validation prc-auc = 0.284739
Epoch 246
Validation prc-auc = 0.298197
Epoch 247
Validation prc-auc = 0.307520
Epoch 248
Validation prc-auc = 0.289222
Epoch 249
Loss = 4.9017e-01, PNorm = 37.7530, GNorm = 1.6158, lr_0 = 6.6056e-04
Validation prc-auc = 0.289788
Epoch 250
Validation prc-auc = 0.305375
Epoch 251
Validation prc-auc = 0.336886
Epoch 252
Validation prc-auc = 0.350532
Epoch 253
Validation prc-auc = 0.349974
Epoch 254
Loss = 4.8839e-01, PNorm = 37.8556, GNorm = 1.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.337840
Epoch 255
Validation prc-auc = 0.341076
Epoch 256
Validation prc-auc = 0.332137
Epoch 257
Validation prc-auc = 0.345640
Epoch 258
Validation prc-auc = 0.310007
Epoch 259
Loss = 5.2153e-01, PNorm = 37.9322, GNorm = 1.7245, lr_0 = 6.4931e-04
Validation prc-auc = 0.301568
Epoch 260
Validation prc-auc = 0.315163
Epoch 261
Validation prc-auc = 0.328956
Epoch 262
Validation prc-auc = 0.340654
Epoch 263
Validation prc-auc = 0.331967
Epoch 264
Loss = 5.1255e-01, PNorm = 38.0077, GNorm = 1.3499, lr_0 = 6.4376e-04
Validation prc-auc = 0.317506
Epoch 265
Validation prc-auc = 0.301315
Epoch 266
Validation prc-auc = 0.307318
Epoch 267
Validation prc-auc = 0.287225
Epoch 268
Validation prc-auc = 0.266521
Epoch 269
Loss = 4.8655e-01, PNorm = 38.0803, GNorm = 1.2672, lr_0 = 6.3826e-04
Validation prc-auc = 0.262234
Epoch 270
Validation prc-auc = 0.252953
Epoch 271
Validation prc-auc = 0.254849
Epoch 272
Validation prc-auc = 0.263481
Epoch 273
Validation prc-auc = 0.261177
Epoch 274
Loss = 4.9557e-01, PNorm = 38.2066, GNorm = 1.1905, lr_0 = 6.3280e-04
Validation prc-auc = 0.265892
Epoch 275
Validation prc-auc = 0.265637
Epoch 276
Validation prc-auc = 0.270167
Epoch 277
Validation prc-auc = 0.270676
Epoch 278
Validation prc-auc = 0.274088
Epoch 279
Loss = 4.9727e-01, PNorm = 38.3262, GNorm = 1.0023, lr_0 = 6.2739e-04
Validation prc-auc = 0.267979
Epoch 280
Validation prc-auc = 0.287251
Epoch 281
Validation prc-auc = 0.291520
Epoch 282
Validation prc-auc = 0.305966
Epoch 283
Validation prc-auc = 0.305965
Epoch 284
Loss = 5.4983e-01, PNorm = 38.4444, GNorm = 1.8342, lr_0 = 6.2203e-04
Validation prc-auc = 0.296070
Epoch 285
Validation prc-auc = 0.287828
Epoch 286
Validation prc-auc = 0.278828
Epoch 287
Validation prc-auc = 0.267166
Epoch 288
Validation prc-auc = 0.274291
Epoch 289
Loss = 4.6919e-01, PNorm = 38.5623, GNorm = 1.0293, lr_0 = 6.1671e-04
Validation prc-auc = 0.295291
Epoch 290
Validation prc-auc = 0.302145
Epoch 291
Validation prc-auc = 0.299490
Epoch 292
Validation prc-auc = 0.294616
Epoch 293
Validation prc-auc = 0.285891
Epoch 294
Loss = 5.5495e-01, PNorm = 38.6622, GNorm = 1.7650, lr_0 = 6.1144e-04
Validation prc-auc = 0.281627
Epoch 295
Validation prc-auc = 0.295139
Epoch 296
Validation prc-auc = 0.297271
Epoch 297
Validation prc-auc = 0.297407
Epoch 298
Validation prc-auc = 0.298787
Epoch 299
Loss = 4.8620e-01, PNorm = 38.7621, GNorm = 0.9036, lr_0 = 6.0621e-04
Validation prc-auc = 0.305890
Model 0 best validation prc-auc = 0.522256 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427123
Ensemble test prc-auc = 0.427123
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.516748
Epoch 3
Validation prc-auc = 0.460924
Epoch 4
Loss = 8.4681e-01, PNorm = 33.2259, GNorm = 9.5449, lr_0 = 6.5000e-04
Validation prc-auc = 0.460296
Epoch 5
Validation prc-auc = 0.523842
Epoch 6
Validation prc-auc = 0.472776
Epoch 7
Validation prc-auc = 0.473242
Epoch 8
Validation prc-auc = 0.517222
Epoch 9
Loss = 7.3060e-01, PNorm = 33.2718, GNorm = 2.4996, lr_0 = 9.9743e-04
Validation prc-auc = 0.439909
Epoch 10
Validation prc-auc = 0.347507
Epoch 11
Validation prc-auc = 0.358901
Epoch 12
Validation prc-auc = 0.448101
Epoch 13
Validation prc-auc = 0.454334
Epoch 14
Loss = 6.5548e-01, PNorm = 33.3629, GNorm = 6.6258, lr_0 = 9.8890e-04
Validation prc-auc = 0.452825
Epoch 15
Validation prc-auc = 0.507594
Epoch 16
Validation prc-auc = 0.453079
Epoch 17
Validation prc-auc = 0.452325
Epoch 18
Validation prc-auc = 0.489817
Epoch 19
Loss = 6.5970e-01, PNorm = 33.4368, GNorm = 9.4754, lr_0 = 9.8045e-04
Validation prc-auc = 0.433784
Epoch 20
Validation prc-auc = 0.435129
Epoch 21
Validation prc-auc = 0.411900
Epoch 22
Validation prc-auc = 0.358975
Epoch 23
Validation prc-auc = 0.327779
Epoch 24
Loss = 5.5417e-01, PNorm = 33.5164, GNorm = 3.5026, lr_0 = 9.7207e-04
Validation prc-auc = 0.356759
Epoch 25
Validation prc-auc = 0.439912
Epoch 26
Validation prc-auc = 0.450599
Epoch 27
Validation prc-auc = 0.482561
Epoch 28
Validation prc-auc = 0.451114
Epoch 29
Loss = 6.3939e-01, PNorm = 33.5977, GNorm = 4.9475, lr_0 = 9.6376e-04
Validation prc-auc = 0.441035
Epoch 30
Validation prc-auc = 0.451073
Epoch 31
Validation prc-auc = 0.302649
Epoch 32
Validation prc-auc = 0.294828
Epoch 33
Validation prc-auc = 0.316771
Epoch 34
Loss = 6.2720e-01, PNorm = 33.6737, GNorm = 3.8909, lr_0 = 9.5552e-04
Validation prc-auc = 0.339776
Epoch 35
Validation prc-auc = 0.444488
Epoch 36
Validation prc-auc = 0.458841
Epoch 37
Validation prc-auc = 0.455815
Epoch 38
Validation prc-auc = 0.479546
Epoch 39
Loss = 6.0550e-01, PNorm = 33.7698, GNorm = 2.2656, lr_0 = 9.4735e-04
Validation prc-auc = 0.477947
Epoch 40
Validation prc-auc = 0.460129
Epoch 41
Validation prc-auc = 0.438226
Epoch 42
Validation prc-auc = 0.311244
Epoch 43
Validation prc-auc = 0.296778
Epoch 44
Loss = 7.6561e-01, PNorm = 33.8462, GNorm = 3.5671, lr_0 = 9.3925e-04
Validation prc-auc = 0.215277
Epoch 45
Validation prc-auc = 0.335110
Epoch 46
Validation prc-auc = 0.327576
Epoch 47
Validation prc-auc = 0.444914
Epoch 48
Validation prc-auc = 0.483999
Epoch 49
Loss = 6.5471e-01, PNorm = 33.9604, GNorm = 3.4300, lr_0 = 9.3122e-04
Validation prc-auc = 0.481052
Epoch 50
Validation prc-auc = 0.437438
Epoch 51
Validation prc-auc = 0.422065
Epoch 52
Validation prc-auc = 0.305180
Epoch 53
Validation prc-auc = 0.302615
Epoch 54
Loss = 5.9912e-01, PNorm = 34.0335, GNorm = 5.9717, lr_0 = 9.2326e-04
Validation prc-auc = 0.304114
Epoch 55
Validation prc-auc = 0.304158
Epoch 56
Validation prc-auc = 0.277000
Epoch 57
Validation prc-auc = 0.359446
Epoch 58
Validation prc-auc = 0.341761
Epoch 59
Loss = 6.4387e-01, PNorm = 34.1184, GNorm = 7.5937, lr_0 = 9.1537e-04
Validation prc-auc = 0.314490
Epoch 60
Validation prc-auc = 0.248317
Epoch 61
Validation prc-auc = 0.242439
Epoch 62
Validation prc-auc = 0.258728
Epoch 63
Validation prc-auc = 0.243006
Epoch 64
Loss = 6.2486e-01, PNorm = 34.2263, GNorm = 1.5930, lr_0 = 9.0754e-04
Validation prc-auc = 0.257196
Epoch 65
Validation prc-auc = 0.307140
Epoch 66
Validation prc-auc = 0.373707
Epoch 67
Validation prc-auc = 0.457626
Epoch 68
Validation prc-auc = 0.426586
Epoch 69
Loss = 5.3580e-01, PNorm = 34.3253, GNorm = 1.6481, lr_0 = 8.9978e-04
Validation prc-auc = 0.426661
Epoch 70
Validation prc-auc = 0.395214
Epoch 71
Validation prc-auc = 0.313339
Epoch 72
Validation prc-auc = 0.286738
Epoch 73
Validation prc-auc = 0.305894
Epoch 74
Loss = 5.8948e-01, PNorm = 34.3913, GNorm = 4.6392, lr_0 = 8.9209e-04
Validation prc-auc = 0.260498
Epoch 75
Validation prc-auc = 0.314866
Epoch 76
Validation prc-auc = 0.343221
Epoch 77
Validation prc-auc = 0.373396
Epoch 78
Validation prc-auc = 0.373573
Epoch 79
Loss = 6.3649e-01, PNorm = 34.4760, GNorm = 1.3073, lr_0 = 8.8447e-04
Validation prc-auc = 0.310427
Epoch 80
Validation prc-auc = 0.301788
Epoch 81
Validation prc-auc = 0.267720
Epoch 82
Validation prc-auc = 0.254203
Epoch 83
Validation prc-auc = 0.254264
Epoch 84
Loss = 6.4043e-01, PNorm = 34.5658, GNorm = 1.2803, lr_0 = 8.7691e-04
Validation prc-auc = 0.273818
Epoch 85
Validation prc-auc = 0.286527
Epoch 86
Validation prc-auc = 0.290792
Epoch 87
Validation prc-auc = 0.324610
Epoch 88
Validation prc-auc = 0.324349
Epoch 89
Loss = 6.2857e-01, PNorm = 34.6716, GNorm = 1.7095, lr_0 = 8.6941e-04
Validation prc-auc = 0.331686
Epoch 90
Validation prc-auc = 0.331494
Epoch 91
Validation prc-auc = 0.315002
Epoch 92
Validation prc-auc = 0.278694
Epoch 93
Validation prc-auc = 0.261441
Epoch 94
Loss = 5.6496e-01, PNorm = 34.7551, GNorm = 1.4260, lr_0 = 8.6198e-04
Validation prc-auc = 0.266721
Epoch 95
Validation prc-auc = 0.263260
Epoch 96
Validation prc-auc = 0.259199
Epoch 97
Validation prc-auc = 0.260384
Epoch 98
Validation prc-auc = 0.279751
Epoch 99
Loss = 5.4762e-01, PNorm = 34.8379, GNorm = 1.4839, lr_0 = 8.5461e-04
Validation prc-auc = 0.269511
Epoch 100
Validation prc-auc = 0.262264
Epoch 101
Validation prc-auc = 0.254189
Epoch 102
Validation prc-auc = 0.261410
Epoch 103
Validation prc-auc = 0.329855
Epoch 104
Loss = 6.0521e-01, PNorm = 34.9344, GNorm = 2.3256, lr_0 = 8.4730e-04
Validation prc-auc = 0.333691
Epoch 105
Validation prc-auc = 0.330497
Epoch 106
Validation prc-auc = 0.318971
Epoch 107
Validation prc-auc = 0.316522
Epoch 108
Validation prc-auc = 0.322346
Epoch 109
Loss = 5.3845e-01, PNorm = 35.0112, GNorm = 1.4570, lr_0 = 8.4006e-04
Validation prc-auc = 0.323021
Epoch 110
Validation prc-auc = 0.290335
Epoch 111
Validation prc-auc = 0.251122
Epoch 112
Validation prc-auc = 0.248547
Epoch 113
Validation prc-auc = 0.260482
Epoch 114
Loss = 5.4546e-01, PNorm = 35.1124, GNorm = 2.7154, lr_0 = 8.3288e-04
Validation prc-auc = 0.267791
Epoch 115
Validation prc-auc = 0.259333
Epoch 116
Validation prc-auc = 0.283505
Epoch 117
Validation prc-auc = 0.275538
Epoch 118
Validation prc-auc = 0.270692
Epoch 119
Loss = 5.4000e-01, PNorm = 35.2585, GNorm = 1.2549, lr_0 = 8.2576e-04
Validation prc-auc = 0.248051
Epoch 120
Validation prc-auc = 0.253778
Epoch 121
Validation prc-auc = 0.276347
Epoch 122
Validation prc-auc = 0.334760
Epoch 123
Validation prc-auc = 0.345400
Epoch 124
Loss = 5.2736e-01, PNorm = 35.4002, GNorm = 1.3429, lr_0 = 8.1870e-04
Validation prc-auc = 0.323838
Epoch 125
Validation prc-auc = 0.319448
Epoch 126
Validation prc-auc = 0.344403
Epoch 127
Validation prc-auc = 0.360615
Epoch 128
Validation prc-auc = 0.331033
Epoch 129
Loss = 5.5709e-01, PNorm = 35.4915, GNorm = 3.1958, lr_0 = 8.1170e-04
Validation prc-auc = 0.299973
Epoch 130
Validation prc-auc = 0.314272
Epoch 131
Validation prc-auc = 0.346505
Epoch 132
Validation prc-auc = 0.349833
Epoch 133
Validation prc-auc = 0.328796
Epoch 134
Loss = 5.5645e-01, PNorm = 35.5853, GNorm = 2.0728, lr_0 = 8.0476e-04
Validation prc-auc = 0.332721
Epoch 135
Validation prc-auc = 0.394152
Epoch 136
Validation prc-auc = 0.362382
Epoch 137
Validation prc-auc = 0.349051
Epoch 138
Validation prc-auc = 0.331543
Epoch 139
Loss = 5.3751e-01, PNorm = 35.6566, GNorm = 3.0710, lr_0 = 7.9788e-04
Validation prc-auc = 0.305329
Epoch 140
Validation prc-auc = 0.282824
Epoch 141
Validation prc-auc = 0.284249
Epoch 142
Validation prc-auc = 0.278940
Epoch 143
Validation prc-auc = 0.279069
Epoch 144
Loss = 4.9112e-01, PNorm = 35.7522, GNorm = 1.6517, lr_0 = 7.9106e-04
Validation prc-auc = 0.275096
Epoch 145
Validation prc-auc = 0.273011
Epoch 146
Validation prc-auc = 0.272437
Epoch 147
Validation prc-auc = 0.259117
Epoch 148
Validation prc-auc = 0.268015
Epoch 149
Loss = 5.2059e-01, PNorm = 35.8934, GNorm = 1.2728, lr_0 = 7.8430e-04
Validation prc-auc = 0.316213
Epoch 150
Validation prc-auc = 0.323350
Epoch 151
Validation prc-auc = 0.333346
Epoch 152
Validation prc-auc = 0.347217
Epoch 153
Validation prc-auc = 0.346075
Epoch 154
Loss = 5.4892e-01, PNorm = 35.9924, GNorm = 1.4440, lr_0 = 7.7759e-04
Validation prc-auc = 0.324551
Epoch 155
Validation prc-auc = 0.326301
Epoch 156
Validation prc-auc = 0.308742
Epoch 157
Validation prc-auc = 0.299497
Epoch 158
Validation prc-auc = 0.298332
Epoch 159
Loss = 5.1434e-01, PNorm = 36.0668, GNorm = 1.2919, lr_0 = 7.7095e-04
Validation prc-auc = 0.310571
Epoch 160
Validation prc-auc = 0.308074
Epoch 161
Validation prc-auc = 0.311986
Epoch 162
Validation prc-auc = 0.345296
Epoch 163
Validation prc-auc = 0.343646
Epoch 164
Loss = 5.0793e-01, PNorm = 36.1548, GNorm = 1.2697, lr_0 = 7.6436e-04
Validation prc-auc = 0.314986
Epoch 165
Validation prc-auc = 0.270684
Epoch 166
Validation prc-auc = 0.271726
Epoch 167
Validation prc-auc = 0.277501
Epoch 168
Validation prc-auc = 0.257512
Epoch 169
Loss = 4.8446e-01, PNorm = 36.2617, GNorm = 1.3778, lr_0 = 7.5782e-04
Validation prc-auc = 0.257200
Epoch 170
Validation prc-auc = 0.260918
Epoch 171
Validation prc-auc = 0.281711
Epoch 172
Validation prc-auc = 0.344317
Epoch 173
Validation prc-auc = 0.303706
Epoch 174
Loss = 5.5744e-01, PNorm = 36.3966, GNorm = 1.1170, lr_0 = 7.5134e-04
Validation prc-auc = 0.257465
Epoch 175
Validation prc-auc = 0.257329
Epoch 176
Validation prc-auc = 0.273283
Epoch 177
Validation prc-auc = 0.275466
Epoch 178
Validation prc-auc = 0.273477
Epoch 179
Loss = 5.1968e-01, PNorm = 36.5124, GNorm = 1.2194, lr_0 = 7.4492e-04
Validation prc-auc = 0.265481
Epoch 180
Validation prc-auc = 0.258361
Epoch 181
Validation prc-auc = 0.261991
Epoch 182
Validation prc-auc = 0.290962
Epoch 183
Validation prc-auc = 0.320197
Epoch 184
Loss = 5.6674e-01, PNorm = 36.6107, GNorm = 2.4138, lr_0 = 7.3855e-04
Validation prc-auc = 0.291979
Epoch 185
Validation prc-auc = 0.258181
Epoch 186
Validation prc-auc = 0.260757
Epoch 187
Validation prc-auc = 0.260597
Epoch 188
Validation prc-auc = 0.252131
Epoch 189
Loss = 5.3169e-01, PNorm = 36.7154, GNorm = 2.4159, lr_0 = 7.3224e-04
Validation prc-auc = 0.265400
Epoch 190
Validation prc-auc = 0.314049
Epoch 191
Validation prc-auc = 0.302924
Epoch 192
Validation prc-auc = 0.296309
Epoch 193
Validation prc-auc = 0.271087
Epoch 194
Loss = 5.8127e-01, PNorm = 36.8267, GNorm = 1.4109, lr_0 = 7.2598e-04
Validation prc-auc = 0.258358
Epoch 195
Validation prc-auc = 0.257028
Epoch 196
Validation prc-auc = 0.275888
Epoch 197
Validation prc-auc = 0.254468
Epoch 198
Validation prc-auc = 0.260366
Epoch 199
Loss = 5.0621e-01, PNorm = 36.9326, GNorm = 1.1858, lr_0 = 7.1977e-04
Validation prc-auc = 0.285028
Epoch 200
Validation prc-auc = 0.320760
Epoch 201
Validation prc-auc = 0.324701
Epoch 202
Validation prc-auc = 0.313645
Epoch 203
Validation prc-auc = 0.326936
Epoch 204
Loss = 4.8249e-01, PNorm = 37.0120, GNorm = 1.4904, lr_0 = 7.1362e-04
Validation prc-auc = 0.348031
Epoch 205
Validation prc-auc = 0.332532
Epoch 206
Validation prc-auc = 0.321264
Epoch 207
Validation prc-auc = 0.288309
Epoch 208
Validation prc-auc = 0.265537
Epoch 209
Loss = 5.5401e-01, PNorm = 37.0702, GNorm = 2.6513, lr_0 = 7.0752e-04
Validation prc-auc = 0.268791
Epoch 210
Validation prc-auc = 0.257926
Epoch 211
Validation prc-auc = 0.252975
Epoch 212
Validation prc-auc = 0.267760
Epoch 213
Validation prc-auc = 0.312137
Epoch 214
Loss = 5.1425e-01, PNorm = 37.1539, GNorm = 2.0242, lr_0 = 7.0147e-04
Validation prc-auc = 0.307761
Epoch 215
Validation prc-auc = 0.292541
Epoch 216
Validation prc-auc = 0.288936
Epoch 217
Validation prc-auc = 0.313821
Epoch 218
Validation prc-auc = 0.306769
Epoch 219
Loss = 4.8933e-01, PNorm = 37.2237, GNorm = 1.7585, lr_0 = 6.9548e-04
Validation prc-auc = 0.286388
Epoch 220
Validation prc-auc = 0.272916
Epoch 221
Validation prc-auc = 0.301546
Epoch 222
Validation prc-auc = 0.327838
Epoch 223
Validation prc-auc = 0.327838
Epoch 224
Loss = 5.2042e-01, PNorm = 37.3150, GNorm = 1.9644, lr_0 = 6.8953e-04
Validation prc-auc = 0.339212
Epoch 225
Validation prc-auc = 0.330337
Epoch 226
Validation prc-auc = 0.314714
Epoch 227
Validation prc-auc = 0.283466
Epoch 228
Validation prc-auc = 0.287768
Epoch 229
Loss = 4.8439e-01, PNorm = 37.4088, GNorm = 0.9782, lr_0 = 6.8364e-04
Validation prc-auc = 0.324676
Epoch 230
Validation prc-auc = 0.347341
Epoch 231
Validation prc-auc = 0.315297
Epoch 232
Validation prc-auc = 0.289392
Epoch 233
Validation prc-auc = 0.283497
Epoch 234
Loss = 4.9272e-01, PNorm = 37.4921, GNorm = 3.1590, lr_0 = 6.7779e-04
Validation prc-auc = 0.284821
Epoch 235
Validation prc-auc = 0.304934
Epoch 236
Validation prc-auc = 0.318236
Epoch 237
Validation prc-auc = 0.270881
Epoch 238
Validation prc-auc = 0.254816
Epoch 239
Loss = 5.0964e-01, PNorm = 37.5732, GNorm = 2.4939, lr_0 = 6.7200e-04
Validation prc-auc = 0.250786
Epoch 240
Validation prc-auc = 0.269618
Epoch 241
Validation prc-auc = 0.272261
Epoch 242
Validation prc-auc = 0.267900
Epoch 243
Validation prc-auc = 0.274938
Epoch 244
Loss = 4.8061e-01, PNorm = 37.6753, GNorm = 2.1389, lr_0 = 6.6625e-04
Validation prc-auc = 0.297911
Epoch 245
Validation prc-auc = 0.305742
Epoch 246
Validation prc-auc = 0.298447
Epoch 247
Validation prc-auc = 0.278997
Epoch 248
Validation prc-auc = 0.278698
Epoch 249
Loss = 5.0155e-01, PNorm = 37.7909, GNorm = 1.5463, lr_0 = 6.6056e-04
Validation prc-auc = 0.283072
Epoch 250
Validation prc-auc = 0.281907
Epoch 251
Validation prc-auc = 0.288378
Epoch 252
Validation prc-auc = 0.259627
Epoch 253
Validation prc-auc = 0.264322
Epoch 254
Loss = 5.1714e-01, PNorm = 37.9204, GNorm = 1.0551, lr_0 = 6.5491e-04
Validation prc-auc = 0.267905
Epoch 255
Validation prc-auc = 0.284979
Epoch 256
Validation prc-auc = 0.303324
Epoch 257
Validation prc-auc = 0.310063
Epoch 258
Validation prc-auc = 0.305114
Epoch 259
Loss = 5.0105e-01, PNorm = 38.0457, GNorm = 1.3828, lr_0 = 6.4931e-04
Validation prc-auc = 0.334112
Epoch 260
Validation prc-auc = 0.354592
Epoch 261
Validation prc-auc = 0.352680
Epoch 262
Validation prc-auc = 0.335147
Epoch 263
Validation prc-auc = 0.325931
Epoch 264
Loss = 4.8909e-01, PNorm = 38.1257, GNorm = 1.2775, lr_0 = 6.4376e-04
Validation prc-auc = 0.324039
Epoch 265
Validation prc-auc = 0.331850
Epoch 266
Validation prc-auc = 0.296936
Epoch 267
Validation prc-auc = 0.280824
Epoch 268
Validation prc-auc = 0.285524
Epoch 269
Loss = 5.6182e-01, PNorm = 38.2142, GNorm = 1.9463, lr_0 = 6.3826e-04
Validation prc-auc = 0.274029
Epoch 270
Validation prc-auc = 0.260907
Epoch 271
Validation prc-auc = 0.251352
Epoch 272
Validation prc-auc = 0.255193
Epoch 273
Validation prc-auc = 0.282944
Epoch 274
Loss = 4.8268e-01, PNorm = 38.3299, GNorm = 1.1036, lr_0 = 6.3280e-04
Validation prc-auc = 0.333677
Epoch 275
Validation prc-auc = 0.350799
Epoch 276
Validation prc-auc = 0.342244
Epoch 277
Validation prc-auc = 0.326559
Epoch 278
Validation prc-auc = 0.316420
Epoch 279
Loss = 5.3532e-01, PNorm = 38.4147, GNorm = 1.7151, lr_0 = 6.2739e-04
Validation prc-auc = 0.265720
Epoch 280
Validation prc-auc = 0.257655
Epoch 281
Validation prc-auc = 0.197080
Epoch 282
Validation prc-auc = 0.223649
Epoch 283
Validation prc-auc = 0.246115
Epoch 284
Loss = 5.1142e-01, PNorm = 38.5269, GNorm = 1.1818, lr_0 = 6.2203e-04
Validation prc-auc = 0.258816
Epoch 285
Validation prc-auc = 0.266853
Epoch 286
Validation prc-auc = 0.271035
Epoch 287
Validation prc-auc = 0.281102
Epoch 288
Validation prc-auc = 0.300835
Epoch 289
Loss = 4.7571e-01, PNorm = 38.6422, GNorm = 0.9483, lr_0 = 6.1671e-04
Validation prc-auc = 0.305720
Epoch 290
Validation prc-auc = 0.316355
Epoch 291
Validation prc-auc = 0.303087
Epoch 292
Validation prc-auc = 0.273728
Epoch 293
Validation prc-auc = 0.274283
Epoch 294
Loss = 5.2455e-01, PNorm = 38.7357, GNorm = 0.9211, lr_0 = 6.1144e-04
Validation prc-auc = 0.256389
Epoch 295
Validation prc-auc = 0.216409
Epoch 296
Validation prc-auc = 0.284311
Epoch 297
Validation prc-auc = 0.313442
Epoch 298
Validation prc-auc = 0.323281
Epoch 299
Loss = 4.8750e-01, PNorm = 38.8818, GNorm = 1.0920, lr_0 = 6.0621e-04
Validation prc-auc = 0.322916
Model 0 best validation prc-auc = 0.523842 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.423353
Ensemble test prc-auc = 0.423353
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456711
Epoch 1
Validation prc-auc = 0.459321
Epoch 2
Validation prc-auc = 0.491404
Epoch 3
Validation prc-auc = 0.460543
Epoch 4
Loss = 9.0088e-01, PNorm = 33.2268, GNorm = 9.8286, lr_0 = 6.5000e-04
Validation prc-auc = 0.459815
Epoch 5
Validation prc-auc = 0.507704
Epoch 6
Validation prc-auc = 0.460058
Epoch 7
Validation prc-auc = 0.457272
Epoch 8
Validation prc-auc = 0.505110
Epoch 9
Loss = 7.3350e-01, PNorm = 33.2671, GNorm = 3.9421, lr_0 = 9.9743e-04
Validation prc-auc = 0.458018
Epoch 10
Validation prc-auc = 0.456780
Epoch 11
Validation prc-auc = 0.349576
Epoch 12
Validation prc-auc = 0.385146
Epoch 13
Validation prc-auc = 0.458696
Epoch 14
Loss = 6.7010e-01, PNorm = 33.3307, GNorm = 6.8802, lr_0 = 9.8890e-04
Validation prc-auc = 0.473806
Epoch 15
Validation prc-auc = 0.456326
Epoch 16
Validation prc-auc = 0.499335
Epoch 17
Validation prc-auc = 0.453994
Epoch 18
Validation prc-auc = 0.452807
Epoch 19
Loss = 6.2521e-01, PNorm = 33.3970, GNorm = 4.9813, lr_0 = 9.8045e-04
Validation prc-auc = 0.422719
Epoch 20
Validation prc-auc = 0.303468
Epoch 21
Validation prc-auc = 0.302553
Epoch 22
Validation prc-auc = 0.371151
Epoch 23
Validation prc-auc = 0.359040
Epoch 24
Loss = 5.6478e-01, PNorm = 33.4717, GNorm = 2.9953, lr_0 = 9.7207e-04
Validation prc-auc = 0.337981
Epoch 25
Validation prc-auc = 0.376329
Epoch 26
Validation prc-auc = 0.336647
Epoch 27
Validation prc-auc = 0.306658
Epoch 28
Validation prc-auc = 0.328837
Epoch 29
Loss = 6.7489e-01, PNorm = 33.5613, GNorm = 6.9898, lr_0 = 9.6376e-04
Validation prc-auc = 0.416878
Epoch 30
Validation prc-auc = 0.453884
Epoch 31
Validation prc-auc = 0.458395
Epoch 32
Validation prc-auc = 0.476409
Epoch 33
Validation prc-auc = 0.460521
Epoch 34
Loss = 6.1218e-01, PNorm = 33.6419, GNorm = 4.3695, lr_0 = 9.5552e-04
Validation prc-auc = 0.440313
Epoch 35
Validation prc-auc = 0.445226
Epoch 36
Validation prc-auc = 0.376336
Epoch 37
Validation prc-auc = 0.414951
Epoch 38
Validation prc-auc = 0.461798
Epoch 39
Loss = 5.3099e-01, PNorm = 33.7195, GNorm = 4.1265, lr_0 = 9.4735e-04
Validation prc-auc = 0.494493
Epoch 40
Validation prc-auc = 0.450911
Epoch 41
Validation prc-auc = 0.450666
Epoch 42
Validation prc-auc = 0.480874
Epoch 43
Validation prc-auc = 0.360929
Epoch 44
Loss = 6.0330e-01, PNorm = 33.7808, GNorm = 4.1754, lr_0 = 9.3925e-04
Validation prc-auc = 0.309046
Epoch 45
Validation prc-auc = 0.316066
Epoch 46
Validation prc-auc = 0.313153
Epoch 47
Validation prc-auc = 0.375837
Epoch 48
Validation prc-auc = 0.378835
Epoch 49
Loss = 6.2283e-01, PNorm = 33.8670, GNorm = 2.7589, lr_0 = 9.3122e-04
Validation prc-auc = 0.397087
Epoch 50
Validation prc-auc = 0.367372
Epoch 51
Validation prc-auc = 0.377609
Epoch 52
Validation prc-auc = 0.420369
Epoch 53
Validation prc-auc = 0.326899
Epoch 54
Loss = 5.8600e-01, PNorm = 33.9462, GNorm = 5.4134, lr_0 = 9.2326e-04
Validation prc-auc = 0.303007
Epoch 55
Validation prc-auc = 0.309372
Epoch 56
Validation prc-auc = 0.317594
Epoch 57
Validation prc-auc = 0.324155
Epoch 58
Validation prc-auc = 0.358482
Epoch 59
Loss = 5.3138e-01, PNorm = 34.0465, GNorm = 3.4197, lr_0 = 9.1537e-04
Validation prc-auc = 0.373980
Epoch 60
Validation prc-auc = 0.413290
Epoch 61
Validation prc-auc = 0.391631
Epoch 62
Validation prc-auc = 0.368132
Epoch 63
Validation prc-auc = 0.358702
Epoch 64
Loss = 5.4560e-01, PNorm = 34.1240, GNorm = 1.8677, lr_0 = 9.0754e-04
Validation prc-auc = 0.321974
Epoch 65
Validation prc-auc = 0.330768
Epoch 66
Validation prc-auc = 0.298526
Epoch 67
Validation prc-auc = 0.213522
Epoch 68
Validation prc-auc = 0.259716
Epoch 69
Loss = 5.8083e-01, PNorm = 34.2128, GNorm = 2.3495, lr_0 = 8.9978e-04
Validation prc-auc = 0.253284
Epoch 70
Validation prc-auc = 0.315924
Epoch 71
Validation prc-auc = 0.363220
Epoch 72
Validation prc-auc = 0.339047
Epoch 73
Validation prc-auc = 0.313534
Epoch 74
Loss = 5.3236e-01, PNorm = 34.3024, GNorm = 1.2525, lr_0 = 8.9209e-04
Validation prc-auc = 0.314406
Epoch 75
Validation prc-auc = 0.272188
Epoch 76
Validation prc-auc = 0.276728
Epoch 77
Validation prc-auc = 0.268260
Epoch 78
Validation prc-auc = 0.238726
Epoch 79
Loss = 5.3640e-01, PNorm = 34.4257, GNorm = 3.6906, lr_0 = 8.8447e-04
Validation prc-auc = 0.297077
Epoch 80
Validation prc-auc = 0.317109
Epoch 81
Validation prc-auc = 0.347976
Epoch 82
Validation prc-auc = 0.317667
Epoch 83
Validation prc-auc = 0.314077
Epoch 84
Loss = 5.9030e-01, PNorm = 34.5485, GNorm = 2.3877, lr_0 = 8.7691e-04
Validation prc-auc = 0.319538
Epoch 85
Validation prc-auc = 0.355691
Epoch 86
Validation prc-auc = 0.345817
Epoch 87
Validation prc-auc = 0.304230
Epoch 88
Validation prc-auc = 0.259506
Epoch 89
Loss = 5.9049e-01, PNorm = 34.6265, GNorm = 1.3970, lr_0 = 8.6941e-04
Validation prc-auc = 0.200806
Epoch 90
Validation prc-auc = 0.175354
Epoch 91
Validation prc-auc = 0.246397
Epoch 92
Validation prc-auc = 0.322913
Epoch 93
Validation prc-auc = 0.339693
Epoch 94
Loss = 5.8131e-01, PNorm = 34.7753, GNorm = 1.6813, lr_0 = 8.6198e-04
Validation prc-auc = 0.444002
Epoch 95
Validation prc-auc = 0.427408
Epoch 96
Validation prc-auc = 0.430138
Epoch 97
Validation prc-auc = 0.330339
Epoch 98
Validation prc-auc = 0.341934
Epoch 99
Loss = 5.5117e-01, PNorm = 34.8704, GNorm = 1.7936, lr_0 = 8.5461e-04
Validation prc-auc = 0.273048
Epoch 100
Validation prc-auc = 0.256658
Epoch 101
Validation prc-auc = 0.254681
Epoch 102
Validation prc-auc = 0.248754
Epoch 103
Validation prc-auc = 0.265759
Epoch 104
Loss = 5.5717e-01, PNorm = 34.9907, GNorm = 2.7700, lr_0 = 8.4730e-04
Validation prc-auc = 0.284046
Epoch 105
Validation prc-auc = 0.267068
Epoch 106
Validation prc-auc = 0.248442
Epoch 107
Validation prc-auc = 0.248713
Epoch 108
Validation prc-auc = 0.280951
Epoch 109
Loss = 5.3321e-01, PNorm = 35.1314, GNorm = 2.9364, lr_0 = 8.4006e-04
Validation prc-auc = 0.338923
Epoch 110
Validation prc-auc = 0.316387
Epoch 111
Validation prc-auc = 0.281155
Epoch 112
Validation prc-auc = 0.279298
Epoch 113
Validation prc-auc = 0.294230
Epoch 114
Loss = 5.5001e-01, PNorm = 35.2456, GNorm = 1.2228, lr_0 = 8.3288e-04
Validation prc-auc = 0.278139
Epoch 115
Validation prc-auc = 0.259020
Epoch 116
Validation prc-auc = 0.245814
Epoch 117
Validation prc-auc = 0.252496
Epoch 118
Validation prc-auc = 0.307104
Epoch 119
Loss = 5.3333e-01, PNorm = 35.3688, GNorm = 1.3645, lr_0 = 8.2576e-04
Validation prc-auc = 0.360076
Epoch 120
Validation prc-auc = 0.346902
Epoch 121
Validation prc-auc = 0.322764
Epoch 122
Validation prc-auc = 0.317310
Epoch 123
Validation prc-auc = 0.332602
Epoch 124
Loss = 6.2328e-01, PNorm = 35.4683, GNorm = 1.7079, lr_0 = 8.1870e-04
Validation prc-auc = 0.268770
Epoch 125
Validation prc-auc = 0.215972
Epoch 126
Validation prc-auc = 0.167945
Epoch 127
Validation prc-auc = 0.258024
Epoch 128
Validation prc-auc = 0.260113
Epoch 129
Loss = 5.6850e-01, PNorm = 35.6209, GNorm = 1.5373, lr_0 = 8.1170e-04
Validation prc-auc = 0.274007
Epoch 130
Validation prc-auc = 0.273352
Epoch 131
Validation prc-auc = 0.267356
Epoch 132
Validation prc-auc = 0.282578
Epoch 133
Validation prc-auc = 0.255307
Epoch 134
Loss = 5.5682e-01, PNorm = 35.7575, GNorm = 1.4525, lr_0 = 8.0476e-04
Validation prc-auc = 0.258556
Epoch 135
Validation prc-auc = 0.272077
Epoch 136
Validation prc-auc = 0.276439
Epoch 137
Validation prc-auc = 0.284424
Epoch 138
Validation prc-auc = 0.330483
Epoch 139
Loss = 5.4590e-01, PNorm = 35.8947, GNorm = 1.3064, lr_0 = 7.9788e-04
Validation prc-auc = 0.352761
Epoch 140
Validation prc-auc = 0.347873
Epoch 141
Validation prc-auc = 0.295558
Epoch 142
Validation prc-auc = 0.266528
Epoch 143
Validation prc-auc = 0.252724
Epoch 144
Loss = 5.6961e-01, PNorm = 35.9989, GNorm = 2.1703, lr_0 = 7.9106e-04
Validation prc-auc = 0.212908
Epoch 145
Validation prc-auc = 0.243423
Epoch 146
Validation prc-auc = 0.252920
Epoch 147
Validation prc-auc = 0.276633
Epoch 148
Validation prc-auc = 0.295202
Epoch 149
Loss = 5.5198e-01, PNorm = 36.1401, GNorm = 1.4464, lr_0 = 7.8430e-04
Validation prc-auc = 0.287568
Epoch 150
Validation prc-auc = 0.284897
Epoch 151
Validation prc-auc = 0.284755
Epoch 152
Validation prc-auc = 0.292147
Epoch 153
Validation prc-auc = 0.296022
Epoch 154
Loss = 4.9554e-01, PNorm = 36.2518, GNorm = 1.2293, lr_0 = 7.7759e-04
Validation prc-auc = 0.266792
Epoch 155
Validation prc-auc = 0.265616
Epoch 156
Validation prc-auc = 0.267640
Epoch 157
Validation prc-auc = 0.283061
Epoch 158
Validation prc-auc = 0.277039
Epoch 159
Loss = 5.1806e-01, PNorm = 36.3424, GNorm = 1.3575, lr_0 = 7.7095e-04
Validation prc-auc = 0.254579
Epoch 160
Validation prc-auc = 0.257814
Epoch 161
Validation prc-auc = 0.257642
Epoch 162
Validation prc-auc = 0.254822
Epoch 163
Validation prc-auc = 0.254789
Epoch 164
Loss = 5.5055e-01, PNorm = 36.4623, GNorm = 1.9281, lr_0 = 7.6436e-04
Validation prc-auc = 0.259020
Epoch 165
Validation prc-auc = 0.258576
Epoch 166
Validation prc-auc = 0.265792
Epoch 167
Validation prc-auc = 0.265369
Epoch 168
Validation prc-auc = 0.277466
Epoch 169
Loss = 4.6312e-01, PNorm = 36.5845, GNorm = 1.4137, lr_0 = 7.5782e-04
Validation prc-auc = 0.294617
Epoch 170
Validation prc-auc = 0.293490
Epoch 171
Validation prc-auc = 0.271136
Epoch 172
Validation prc-auc = 0.264677
Epoch 173
Validation prc-auc = 0.296781
Epoch 174
Loss = 5.6161e-01, PNorm = 36.6886, GNorm = 2.4646, lr_0 = 7.5134e-04
Validation prc-auc = 0.343000
Epoch 175
Validation prc-auc = 0.326030
Epoch 176
Validation prc-auc = 0.312853
Epoch 177
Validation prc-auc = 0.322354
Epoch 178
Validation prc-auc = 0.348026
Epoch 179
Loss = 5.6042e-01, PNorm = 36.7768, GNorm = 2.8459, lr_0 = 7.4492e-04
Validation prc-auc = 0.295459
Epoch 180
Validation prc-auc = 0.256071
Epoch 181
Validation prc-auc = 0.264369
Epoch 182
Validation prc-auc = 0.286246
Epoch 183
Validation prc-auc = 0.331354
Epoch 184
Loss = 4.6667e-01, PNorm = 36.8822, GNorm = 1.3122, lr_0 = 7.3855e-04
Validation prc-auc = 0.330206
Epoch 185
Validation prc-auc = 0.329980
Epoch 186
Validation prc-auc = 0.330333
Epoch 187
Validation prc-auc = 0.335616
Epoch 188
Validation prc-auc = 0.312641
Epoch 189
Loss = 5.1175e-01, PNorm = 36.9661, GNorm = 1.1733, lr_0 = 7.3224e-04
Validation prc-auc = 0.260625
Epoch 190
Validation prc-auc = 0.256377
Epoch 191
Validation prc-auc = 0.249658
Epoch 192
Validation prc-auc = 0.273349
Epoch 193
Validation prc-auc = 0.327126
Epoch 194
Loss = 5.4569e-01, PNorm = 37.0947, GNorm = 1.6473, lr_0 = 7.2598e-04
Validation prc-auc = 0.349603
Epoch 195
Validation prc-auc = 0.327471
Epoch 196
Validation prc-auc = 0.318611
Epoch 197
Validation prc-auc = 0.316816
Epoch 198
Validation prc-auc = 0.315871
Epoch 199
Loss = 4.8677e-01, PNorm = 37.1848, GNorm = 1.6994, lr_0 = 7.1977e-04
Validation prc-auc = 0.316184
Epoch 200
Validation prc-auc = 0.307113
Epoch 201
Validation prc-auc = 0.299571
Epoch 202
Validation prc-auc = 0.289530
Epoch 203
Validation prc-auc = 0.272816
Epoch 204
Loss = 5.2734e-01, PNorm = 37.2598, GNorm = 1.5830, lr_0 = 7.1362e-04
Validation prc-auc = 0.265523
Epoch 205
Validation prc-auc = 0.261387
Epoch 206
Validation prc-auc = 0.255106
Epoch 207
Validation prc-auc = 0.252535
Epoch 208
Validation prc-auc = 0.255287
Epoch 209
Loss = 5.1810e-01, PNorm = 37.3479, GNorm = 1.4956, lr_0 = 7.0752e-04
Validation prc-auc = 0.250083
Epoch 210
Validation prc-auc = 0.252401
Epoch 211
Validation prc-auc = 0.252353
Epoch 212
Validation prc-auc = 0.271241
Epoch 213
Validation prc-auc = 0.280486
Epoch 214
Loss = 5.2324e-01, PNorm = 37.4838, GNorm = 1.4763, lr_0 = 7.0147e-04
Validation prc-auc = 0.280257
Epoch 215
Validation prc-auc = 0.261404
Epoch 216
Validation prc-auc = 0.258311
Epoch 217
Validation prc-auc = 0.258440
Epoch 218
Validation prc-auc = 0.250749
Epoch 219
Loss = 5.0987e-01, PNorm = 37.6056, GNorm = 1.2601, lr_0 = 6.9548e-04
Validation prc-auc = 0.248385
Epoch 220
Validation prc-auc = 0.272963
Epoch 221
Validation prc-auc = 0.273216
Epoch 222
Validation prc-auc = 0.304709
Epoch 223
Validation prc-auc = 0.305403
Epoch 224
Loss = 4.8025e-01, PNorm = 37.7211, GNorm = 1.2486, lr_0 = 6.8953e-04
Validation prc-auc = 0.283675
Epoch 225
Validation prc-auc = 0.268314
Epoch 226
Validation prc-auc = 0.272490
Epoch 227
Validation prc-auc = 0.258114
Epoch 228
Validation prc-auc = 0.255818
Epoch 229
Loss = 5.4599e-01, PNorm = 37.8231, GNorm = 1.4050, lr_0 = 6.8364e-04
Validation prc-auc = 0.255602
Epoch 230
Validation prc-auc = 0.243953
Epoch 231
Validation prc-auc = 0.251677
Epoch 232
Validation prc-auc = 0.287659
Epoch 233
Validation prc-auc = 0.282611
Epoch 234
Loss = 5.0842e-01, PNorm = 37.9195, GNorm = 1.4526, lr_0 = 6.7779e-04
Validation prc-auc = 0.299853
Epoch 235
Validation prc-auc = 0.302409
Epoch 236
Validation prc-auc = 0.315838
Epoch 237
Validation prc-auc = 0.314920
Epoch 238
Validation prc-auc = 0.309690
Epoch 239
Loss = 5.1514e-01, PNorm = 37.9970, GNorm = 1.4367, lr_0 = 6.7200e-04
Validation prc-auc = 0.244931
Epoch 240
Validation prc-auc = 0.132239
Epoch 241
Validation prc-auc = 0.149107
Epoch 242
Validation prc-auc = 0.238470
Epoch 243
Validation prc-auc = 0.287976
Epoch 244
Loss = 4.7267e-01, PNorm = 38.1429, GNorm = 1.0789, lr_0 = 6.6625e-04
Validation prc-auc = 0.327616
Epoch 245
Validation prc-auc = 0.340310
Epoch 246
Validation prc-auc = 0.342590
Epoch 247
Validation prc-auc = 0.327286
Epoch 248
Validation prc-auc = 0.323377
Epoch 249
Loss = 4.8751e-01, PNorm = 38.2474, GNorm = 1.6666, lr_0 = 6.6056e-04
Validation prc-auc = 0.312544
Epoch 250
Validation prc-auc = 0.286875
Epoch 251
Validation prc-auc = 0.255953
Epoch 252
Validation prc-auc = 0.249332
Epoch 253
Validation prc-auc = 0.271404
Epoch 254
Loss = 4.5020e-01, PNorm = 38.3526, GNorm = 1.0521, lr_0 = 6.5491e-04
Validation prc-auc = 0.286914
Epoch 255
Validation prc-auc = 0.301219
Epoch 256
Validation prc-auc = 0.332883
Epoch 257
Validation prc-auc = 0.332979
Epoch 258
Validation prc-auc = 0.329545
Epoch 259
Loss = 5.7913e-01, PNorm = 38.4583, GNorm = 2.3766, lr_0 = 6.4931e-04
Validation prc-auc = 0.285851
Epoch 260
Validation prc-auc = 0.250528
Epoch 261
Validation prc-auc = 0.254857
Epoch 262
Validation prc-auc = 0.260089
Epoch 263
Validation prc-auc = 0.274591
Epoch 264
Loss = 5.2636e-01, PNorm = 38.5582, GNorm = 1.3290, lr_0 = 6.4376e-04
Validation prc-auc = 0.284348
Epoch 265
Validation prc-auc = 0.300952
Epoch 266
Validation prc-auc = 0.299102
Epoch 267
Validation prc-auc = 0.290441
Epoch 268
Validation prc-auc = 0.272938
Epoch 269
Loss = 4.6512e-01, PNorm = 38.6439, GNorm = 1.4923, lr_0 = 6.3826e-04
Validation prc-auc = 0.258920
Epoch 270
Validation prc-auc = 0.255309
Epoch 271
Validation prc-auc = 0.253151
Epoch 272
Validation prc-auc = 0.258628
Epoch 273
Validation prc-auc = 0.258458
Epoch 274
Loss = 4.6243e-01, PNorm = 38.7384, GNorm = 0.9637, lr_0 = 6.3280e-04
Validation prc-auc = 0.255112
Epoch 275
Validation prc-auc = 0.255998
Epoch 276
Validation prc-auc = 0.271651
Epoch 277
Validation prc-auc = 0.269423
Epoch 278
Validation prc-auc = 0.261804
Epoch 279
Loss = 4.7926e-01, PNorm = 38.8464, GNorm = 2.0467, lr_0 = 6.2739e-04
Validation prc-auc = 0.279595
Epoch 280
Validation prc-auc = 0.275656
Epoch 281
Validation prc-auc = 0.277929
Epoch 282
Validation prc-auc = 0.265793
Epoch 283
Validation prc-auc = 0.259809
Epoch 284
Loss = 4.9586e-01, PNorm = 38.9557, GNorm = 1.0596, lr_0 = 6.2203e-04
Validation prc-auc = 0.255830
Epoch 285
Validation prc-auc = 0.259766
Epoch 286
Validation prc-auc = 0.273686
Epoch 287
Validation prc-auc = 0.305140
Epoch 288
Validation prc-auc = 0.310371
Epoch 289
Loss = 4.9968e-01, PNorm = 39.0560, GNorm = 1.3147, lr_0 = 6.1671e-04
Validation prc-auc = 0.314210
Epoch 290
Validation prc-auc = 0.288027
Epoch 291
Validation prc-auc = 0.271862
Epoch 292
Validation prc-auc = 0.255990
Epoch 293
Validation prc-auc = 0.253163
Epoch 294
Loss = 5.1735e-01, PNorm = 39.1527, GNorm = 1.4541, lr_0 = 6.1144e-04
Validation prc-auc = 0.262056
Epoch 295
Validation prc-auc = 0.271693
Epoch 296
Validation prc-auc = 0.326597
Epoch 297
Validation prc-auc = 0.320633
Epoch 298
Validation prc-auc = 0.303705
Epoch 299
Loss = 5.5254e-01, PNorm = 39.2579, GNorm = 1.8472, lr_0 = 6.0621e-04
Validation prc-auc = 0.289738
Model 0 best validation prc-auc = 0.507704 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.387520
Ensemble test prc-auc = 0.387520
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.459589
Epoch 3
Validation prc-auc = 0.461074
Epoch 4
Loss = 7.2490e-01, PNorm = 33.2258, GNorm = 7.7560, lr_0 = 6.5000e-04
Validation prc-auc = 0.461228
Epoch 5
Validation prc-auc = 0.497314
Epoch 6
Validation prc-auc = 0.459723
Epoch 7
Validation prc-auc = 0.474165
Epoch 8
Validation prc-auc = 0.492111
Epoch 9
Loss = 6.9576e-01, PNorm = 33.2680, GNorm = 2.1974, lr_0 = 9.9743e-04
Validation prc-auc = 0.473618
Epoch 10
Validation prc-auc = 0.339126
Epoch 11
Validation prc-auc = 0.104646
Epoch 12
Validation prc-auc = 0.441738
Epoch 13
Validation prc-auc = 0.458348
Epoch 14
Loss = 7.0158e-01, PNorm = 33.3459, GNorm = 2.4446, lr_0 = 9.8890e-04
Validation prc-auc = 0.509996
Epoch 15
Validation prc-auc = 0.466641
Epoch 16
Validation prc-auc = 0.449171
Epoch 17
Validation prc-auc = 0.427887
Epoch 18
Validation prc-auc = 0.343148
Epoch 19
Loss = 7.3235e-01, PNorm = 33.4235, GNorm = 7.3239, lr_0 = 9.8045e-04
Validation prc-auc = 0.308295
Epoch 20
Validation prc-auc = 0.330612
Epoch 21
Validation prc-auc = 0.370769
Epoch 22
Validation prc-auc = 0.448592
Epoch 23
Validation prc-auc = 0.463314
Epoch 24
Loss = 5.2631e-01, PNorm = 33.5138, GNorm = 2.6309, lr_0 = 9.7207e-04
Validation prc-auc = 0.451425
Epoch 25
Validation prc-auc = 0.452430
Epoch 26
Validation prc-auc = 0.433739
Epoch 27
Validation prc-auc = 0.371520
Epoch 28
Validation prc-auc = 0.317970
Epoch 29
Loss = 6.0285e-01, PNorm = 33.5886, GNorm = 2.2916, lr_0 = 9.6376e-04
Validation prc-auc = 0.305526
Epoch 30
Validation prc-auc = 0.301656
Epoch 31
Validation prc-auc = 0.326770
Epoch 32
Validation prc-auc = 0.406650
Epoch 33
Validation prc-auc = 0.456167
Epoch 34
Loss = 5.7935e-01, PNorm = 33.6821, GNorm = 3.9782, lr_0 = 9.5552e-04
Validation prc-auc = 0.443874
Epoch 35
Validation prc-auc = 0.483756
Epoch 36
Validation prc-auc = 0.442898
Epoch 37
Validation prc-auc = 0.359890
Epoch 38
Validation prc-auc = 0.351505
Epoch 39
Loss = 6.2319e-01, PNorm = 33.7482, GNorm = 2.3285, lr_0 = 9.4735e-04
Validation prc-auc = 0.283545
Epoch 40
Validation prc-auc = 0.299640
Epoch 41
Validation prc-auc = 0.309999
Epoch 42
Validation prc-auc = 0.454081
Epoch 43
Validation prc-auc = 0.446116
Epoch 44
Loss = 6.0384e-01, PNorm = 33.8418, GNorm = 1.7162, lr_0 = 9.3925e-04
Validation prc-auc = 0.397549
Epoch 45
Validation prc-auc = 0.376263
Epoch 46
Validation prc-auc = 0.353532
Epoch 47
Validation prc-auc = 0.320750
Epoch 48
Validation prc-auc = 0.216390
Epoch 49
Loss = 6.1653e-01, PNorm = 33.9355, GNorm = 1.9408, lr_0 = 9.3122e-04
Validation prc-auc = 0.249196
Epoch 50
Validation prc-auc = 0.261078
Epoch 51
Validation prc-auc = 0.377338
Epoch 52
Validation prc-auc = 0.434843
Epoch 53
Validation prc-auc = 0.423254
Epoch 54
Loss = 6.1756e-01, PNorm = 34.0755, GNorm = 2.6779, lr_0 = 9.2326e-04
Validation prc-auc = 0.337168
Epoch 55
Validation prc-auc = 0.279862
Epoch 56
Validation prc-auc = 0.288817
Epoch 57
Validation prc-auc = 0.185260
Epoch 58
Validation prc-auc = 0.280711
Epoch 59
Loss = 6.1734e-01, PNorm = 34.2030, GNorm = 2.1161, lr_0 = 9.1537e-04
Validation prc-auc = 0.344954
Epoch 60
Validation prc-auc = 0.362318
Epoch 61
Validation prc-auc = 0.421080
Epoch 62
Validation prc-auc = 0.441454
Epoch 63
Validation prc-auc = 0.430515
Epoch 64
Loss = 5.7504e-01, PNorm = 34.3098, GNorm = 2.0669, lr_0 = 9.0754e-04
Validation prc-auc = 0.403703
Epoch 65
Validation prc-auc = 0.382960
Epoch 66
Validation prc-auc = 0.292116
Epoch 67
Validation prc-auc = 0.286158
Epoch 68
Validation prc-auc = 0.168182
Epoch 69
Loss = 5.7321e-01, PNorm = 34.3830, GNorm = 4.7127, lr_0 = 8.9978e-04
Validation prc-auc = 0.228651
Epoch 70
Validation prc-auc = 0.245790
Epoch 71
Validation prc-auc = 0.252339
Epoch 72
Validation prc-auc = 0.314273
Epoch 73
Validation prc-auc = 0.299686
Epoch 74
Loss = 5.5803e-01, PNorm = 34.4834, GNorm = 2.7790, lr_0 = 8.9209e-04
Validation prc-auc = 0.315353
Epoch 75
Validation prc-auc = 0.320882
Epoch 76
Validation prc-auc = 0.344803
Epoch 77
Validation prc-auc = 0.341985
Epoch 78
Validation prc-auc = 0.280047
Epoch 79
Loss = 5.2829e-01, PNorm = 34.5572, GNorm = 1.8586, lr_0 = 8.8447e-04
Validation prc-auc = 0.272232
Epoch 80
Validation prc-auc = 0.261025
Epoch 81
Validation prc-auc = 0.274801
Epoch 82
Validation prc-auc = 0.267010
Epoch 83
Validation prc-auc = 0.266758
Epoch 84
Loss = 5.9314e-01, PNorm = 34.6339, GNorm = 2.9549, lr_0 = 8.7691e-04
Validation prc-auc = 0.304100
Epoch 85
Validation prc-auc = 0.359480
Epoch 86
Validation prc-auc = 0.344123
Epoch 87
Validation prc-auc = 0.324367
Epoch 88
Validation prc-auc = 0.331244
Epoch 89
Loss = 5.1657e-01, PNorm = 34.7054, GNorm = 1.7426, lr_0 = 8.6941e-04
Validation prc-auc = 0.331438
Epoch 90
Validation prc-auc = 0.327010
Epoch 91
Validation prc-auc = 0.282856
Epoch 92
Validation prc-auc = 0.273366
Epoch 93
Validation prc-auc = 0.279685
Epoch 94
Loss = 5.7406e-01, PNorm = 34.7727, GNorm = 1.5510, lr_0 = 8.6198e-04
Validation prc-auc = 0.276856
Epoch 95
Validation prc-auc = 0.267613
Epoch 96
Validation prc-auc = 0.268098
Epoch 97
Validation prc-auc = 0.262273
Epoch 98
Validation prc-auc = 0.259073
Epoch 99
Loss = 5.3849e-01, PNorm = 34.8685, GNorm = 1.9903, lr_0 = 8.5461e-04
Validation prc-auc = 0.255272
Epoch 100
Validation prc-auc = 0.270746
Epoch 101
Validation prc-auc = 0.283240
Epoch 102
Validation prc-auc = 0.315609
Epoch 103
Validation prc-auc = 0.321968
Epoch 104
Loss = 5.7142e-01, PNorm = 34.9853, GNorm = 2.7769, lr_0 = 8.4730e-04
Validation prc-auc = 0.326472
Epoch 105
Validation prc-auc = 0.295399
Epoch 106
Validation prc-auc = 0.266687
Epoch 107
Validation prc-auc = 0.257965
Epoch 108
Validation prc-auc = 0.254640
Epoch 109
Loss = 5.6543e-01, PNorm = 35.0755, GNorm = 2.4797, lr_0 = 8.4006e-04
Validation prc-auc = 0.254481
Epoch 110
Validation prc-auc = 0.251721
Epoch 111
Validation prc-auc = 0.260834
Epoch 112
Validation prc-auc = 0.241588
Epoch 113
Validation prc-auc = 0.242126
Epoch 114
Loss = 5.1462e-01, PNorm = 35.1831, GNorm = 1.3600, lr_0 = 8.3288e-04
Validation prc-auc = 0.257901
Epoch 115
Validation prc-auc = 0.310742
Epoch 116
Validation prc-auc = 0.326369
Epoch 117
Validation prc-auc = 0.316945
Epoch 118
Validation prc-auc = 0.314801
Epoch 119
Loss = 5.9893e-01, PNorm = 35.2939, GNorm = 1.6770, lr_0 = 8.2576e-04
Validation prc-auc = 0.312217
Epoch 120
Validation prc-auc = 0.295311
Epoch 121
Validation prc-auc = 0.269783
Epoch 122
Validation prc-auc = 0.251641
Epoch 123
Validation prc-auc = 0.240598
Epoch 124
Loss = 5.8538e-01, PNorm = 35.3864, GNorm = 1.8437, lr_0 = 8.1870e-04
Validation prc-auc = 0.251882
Epoch 125
Validation prc-auc = 0.269371
Epoch 126
Validation prc-auc = 0.247494
Epoch 127
Validation prc-auc = 0.247399
Epoch 128
Validation prc-auc = 0.251924
Epoch 129
Loss = 5.4621e-01, PNorm = 35.4982, GNorm = 3.4254, lr_0 = 8.1170e-04
Validation prc-auc = 0.256416
Epoch 130
Validation prc-auc = 0.241707
Epoch 131
Validation prc-auc = 0.254906
Epoch 132
Validation prc-auc = 0.278936
Epoch 133
Validation prc-auc = 0.309086
Epoch 134
Loss = 5.7124e-01, PNorm = 35.6105, GNorm = 1.4558, lr_0 = 8.0476e-04
Validation prc-auc = 0.326116
Epoch 135
Validation prc-auc = 0.271851
Epoch 136
Validation prc-auc = 0.261786
Epoch 137
Validation prc-auc = 0.264132
Epoch 138
Validation prc-auc = 0.251910
Epoch 139
Loss = 5.3099e-01, PNorm = 35.6957, GNorm = 1.9163, lr_0 = 7.9788e-04
Validation prc-auc = 0.242675
Epoch 140
Validation prc-auc = 0.252320
Epoch 141
Validation prc-auc = 0.271752
Epoch 142
Validation prc-auc = 0.268404
Epoch 143
Validation prc-auc = 0.265912
Epoch 144
Loss = 5.1704e-01, PNorm = 35.7947, GNorm = 0.9155, lr_0 = 7.9106e-04
Validation prc-auc = 0.310103
Epoch 145
Validation prc-auc = 0.346108
Epoch 146
Validation prc-auc = 0.322946
Epoch 147
Validation prc-auc = 0.283108
Epoch 148
Validation prc-auc = 0.251701
Epoch 149
Loss = 5.4258e-01, PNorm = 35.8957, GNorm = 2.0221, lr_0 = 7.8430e-04
Validation prc-auc = 0.257227
Epoch 150
Validation prc-auc = 0.282565
Epoch 151
Validation prc-auc = 0.251919
Epoch 152
Validation prc-auc = 0.252357
Epoch 153
Validation prc-auc = 0.259136
Epoch 154
Loss = 5.0931e-01, PNorm = 36.0136, GNorm = 2.6789, lr_0 = 7.7759e-04
Validation prc-auc = 0.295904
Epoch 155
Validation prc-auc = 0.316811
Epoch 156
Validation prc-auc = 0.324311
Epoch 157
Validation prc-auc = 0.339604
Epoch 158
Validation prc-auc = 0.344974
Epoch 159
Loss = 5.5401e-01, PNorm = 36.1026, GNorm = 2.6063, lr_0 = 7.7095e-04
Validation prc-auc = 0.334161
Epoch 160
Validation prc-auc = 0.322366
Epoch 161
Validation prc-auc = 0.299302
Epoch 162
Validation prc-auc = 0.264930
Epoch 163
Validation prc-auc = 0.258724
Epoch 164
Loss = 5.1754e-01, PNorm = 36.1744, GNorm = 1.6313, lr_0 = 7.6436e-04
Validation prc-auc = 0.249303
Epoch 165
Validation prc-auc = 0.249997
Epoch 166
Validation prc-auc = 0.268136
Epoch 167
Validation prc-auc = 0.294655
Epoch 168
Validation prc-auc = 0.267385
Epoch 169
Loss = 5.1007e-01, PNorm = 36.2623, GNorm = 1.1097, lr_0 = 7.5782e-04
Validation prc-auc = 0.254269
Epoch 170
Validation prc-auc = 0.252282
Epoch 171
Validation prc-auc = 0.255838
Epoch 172
Validation prc-auc = 0.261811
Epoch 173
Validation prc-auc = 0.302573
Epoch 174
Loss = 5.4916e-01, PNorm = 36.3763, GNorm = 1.4457, lr_0 = 7.5134e-04
Validation prc-auc = 0.297725
Epoch 175
Validation prc-auc = 0.308885
Epoch 176
Validation prc-auc = 0.357357
Epoch 177
Validation prc-auc = 0.346789
Epoch 178
Validation prc-auc = 0.324894
Epoch 179
Loss = 5.6493e-01, PNorm = 36.4711, GNorm = 2.1962, lr_0 = 7.4492e-04
Validation prc-auc = 0.309174
Epoch 180
Validation prc-auc = 0.285227
Epoch 181
Validation prc-auc = 0.283485
Epoch 182
Validation prc-auc = 0.277113
Epoch 183
Validation prc-auc = 0.257630
Epoch 184
Loss = 5.5187e-01, PNorm = 36.5674, GNorm = 1.4843, lr_0 = 7.3855e-04
Validation prc-auc = 0.255205
Epoch 185
Validation prc-auc = 0.259282
Epoch 186
Validation prc-auc = 0.297080
Epoch 187
Validation prc-auc = 0.306095
Epoch 188
Validation prc-auc = 0.325905
Epoch 189
Loss = 5.2058e-01, PNorm = 36.6944, GNorm = 0.9696, lr_0 = 7.3224e-04
Validation prc-auc = 0.324128
Epoch 190
Validation prc-auc = 0.326262
Epoch 191
Validation prc-auc = 0.285488
Epoch 192
Validation prc-auc = 0.288879
Epoch 193
Validation prc-auc = 0.293965
Epoch 194
Loss = 5.5965e-01, PNorm = 36.7966, GNorm = 1.3722, lr_0 = 7.2598e-04
Validation prc-auc = 0.269798
Epoch 195
Validation prc-auc = 0.248706
Epoch 196
Validation prc-auc = 0.242331
Epoch 197
Validation prc-auc = 0.244029
Epoch 198
Validation prc-auc = 0.253744
Epoch 199
Loss = 5.4718e-01, PNorm = 36.9026, GNorm = 1.8758, lr_0 = 7.1977e-04
Validation prc-auc = 0.278902
Epoch 200
Validation prc-auc = 0.262137
Epoch 201
Validation prc-auc = 0.279161
Epoch 202
Validation prc-auc = 0.302682
Epoch 203
Validation prc-auc = 0.314379
Epoch 204
Loss = 5.0423e-01, PNorm = 37.0211, GNorm = 1.3548, lr_0 = 7.1362e-04
Validation prc-auc = 0.351040
Epoch 205
Validation prc-auc = 0.300827
Epoch 206
Validation prc-auc = 0.255363
Epoch 207
Validation prc-auc = 0.243665
Epoch 208
Validation prc-auc = 0.271578
Epoch 209
Loss = 4.9407e-01, PNorm = 37.1236, GNorm = 1.2192, lr_0 = 7.0752e-04
Validation prc-auc = 0.277319
Epoch 210
Validation prc-auc = 0.261791
Epoch 211
Validation prc-auc = 0.247150
Epoch 212
Validation prc-auc = 0.253230
Epoch 213
Validation prc-auc = 0.323151
Epoch 214
Loss = 5.6290e-01, PNorm = 37.2484, GNorm = 1.5516, lr_0 = 7.0147e-04
Validation prc-auc = 0.353252
Epoch 215
Validation prc-auc = 0.331795
Epoch 216
Validation prc-auc = 0.314983
Epoch 217
Validation prc-auc = 0.312820
Epoch 218
Validation prc-auc = 0.323651
Epoch 219
Loss = 5.6068e-01, PNorm = 37.3336, GNorm = 1.5469, lr_0 = 6.9548e-04
Validation prc-auc = 0.308209
Epoch 220
Validation prc-auc = 0.287634
Epoch 221
Validation prc-auc = 0.257026
Epoch 222
Validation prc-auc = 0.255294
Epoch 223
Validation prc-auc = 0.285045
Epoch 224
Loss = 4.9179e-01, PNorm = 37.4151, GNorm = 2.3244, lr_0 = 6.8953e-04
Validation prc-auc = 0.280205
Epoch 225
Validation prc-auc = 0.249831
Epoch 226
Validation prc-auc = 0.244465
Epoch 227
Validation prc-auc = 0.263311
Epoch 228
Validation prc-auc = 0.284569
Epoch 229
Loss = 4.9999e-01, PNorm = 37.5426, GNorm = 1.6830, lr_0 = 6.8364e-04
Validation prc-auc = 0.336657
Epoch 230
Validation prc-auc = 0.310005
Epoch 231
Validation prc-auc = 0.297903
Epoch 232
Validation prc-auc = 0.260748
Epoch 233
Validation prc-auc = 0.257465
Epoch 234
Loss = 5.0394e-01, PNorm = 37.6437, GNorm = 1.4261, lr_0 = 6.7779e-04
Validation prc-auc = 0.232122
Epoch 235
Validation prc-auc = 0.187899
Epoch 236
Validation prc-auc = 0.249249
Epoch 237
Validation prc-auc = 0.264016
Epoch 238
Validation prc-auc = 0.303491
Epoch 239
Loss = 5.1682e-01, PNorm = 37.7715, GNorm = 1.9374, lr_0 = 6.7200e-04
Validation prc-auc = 0.332636
Epoch 240
Validation prc-auc = 0.340301
Epoch 241
Validation prc-auc = 0.319322
Epoch 242
Validation prc-auc = 0.313462
Epoch 243
Validation prc-auc = 0.320339
Epoch 244
Loss = 4.9406e-01, PNorm = 37.8629, GNorm = 1.0732, lr_0 = 6.6625e-04
Validation prc-auc = 0.310964
Epoch 245
Validation prc-auc = 0.301127
Epoch 246
Validation prc-auc = 0.255619
Epoch 247
Validation prc-auc = 0.241990
Epoch 248
Validation prc-auc = 0.245188
Epoch 249
Loss = 5.0971e-01, PNorm = 37.9358, GNorm = 1.3641, lr_0 = 6.6056e-04
Validation prc-auc = 0.273496
Epoch 250
Validation prc-auc = 0.292038
Epoch 251
Validation prc-auc = 0.264022
Epoch 252
Validation prc-auc = 0.241708
Epoch 253
Validation prc-auc = 0.240618
Epoch 254
Loss = 5.3034e-01, PNorm = 38.0352, GNorm = 3.1997, lr_0 = 6.5491e-04
Validation prc-auc = 0.253099
Epoch 255
Validation prc-auc = 0.264081
Epoch 256
Validation prc-auc = 0.267968
Epoch 257
Validation prc-auc = 0.252997
Epoch 258
Validation prc-auc = 0.242020
Epoch 259
Loss = 5.4515e-01, PNorm = 38.1393, GNorm = 1.9847, lr_0 = 6.4931e-04
Validation prc-auc = 0.254688
Epoch 260
Validation prc-auc = 0.296327
Epoch 261
Validation prc-auc = 0.339670
Epoch 262
Validation prc-auc = 0.335850
Epoch 263
Validation prc-auc = 0.287651
Epoch 264
Loss = 4.9378e-01, PNorm = 38.2208, GNorm = 3.0419, lr_0 = 6.4376e-04
Validation prc-auc = 0.282167
Epoch 265
Validation prc-auc = 0.286202
Epoch 266
Validation prc-auc = 0.314864
Epoch 267
Validation prc-auc = 0.283138
Epoch 268
Validation prc-auc = 0.263359
Epoch 269
Loss = 5.0542e-01, PNorm = 38.3006, GNorm = 1.0037, lr_0 = 6.3826e-04
Validation prc-auc = 0.264543
Epoch 270
Validation prc-auc = 0.279755
Epoch 271
Validation prc-auc = 0.283223
Epoch 272
Validation prc-auc = 0.284570
Epoch 273
Validation prc-auc = 0.264047
Epoch 274
Loss = 4.7084e-01, PNorm = 38.3990, GNorm = 0.8478, lr_0 = 6.3280e-04
Validation prc-auc = 0.263949
Epoch 275
Validation prc-auc = 0.279310
Epoch 276
Validation prc-auc = 0.282008
Epoch 277
Validation prc-auc = 0.286444
Epoch 278
Validation prc-auc = 0.262411
Epoch 279
Loss = 4.8442e-01, PNorm = 38.4891, GNorm = 1.1879, lr_0 = 6.2739e-04
Validation prc-auc = 0.244923
Epoch 280
Validation prc-auc = 0.246333
Epoch 281
Validation prc-auc = 0.270951
Epoch 282
Validation prc-auc = 0.262966
Epoch 283
Validation prc-auc = 0.255326
Epoch 284
Loss = 5.2091e-01, PNorm = 38.6100, GNorm = 1.1418, lr_0 = 6.2203e-04
Validation prc-auc = 0.252462
Epoch 285
Validation prc-auc = 0.263276
Epoch 286
Validation prc-auc = 0.269933
Epoch 287
Validation prc-auc = 0.273946
Epoch 288
Validation prc-auc = 0.262268
Epoch 289
Loss = 4.7917e-01, PNorm = 38.7257, GNorm = 1.0659, lr_0 = 6.1671e-04
Validation prc-auc = 0.258968
Epoch 290
Validation prc-auc = 0.258795
Epoch 291
Validation prc-auc = 0.261856
Epoch 292
Validation prc-auc = 0.288110
Epoch 293
Validation prc-auc = 0.299310
Epoch 294
Loss = 4.9291e-01, PNorm = 38.8292, GNorm = 1.0206, lr_0 = 6.1144e-04
Validation prc-auc = 0.304702
Epoch 295
Validation prc-auc = 0.294975
Epoch 296
Validation prc-auc = 0.287869
Epoch 297
Validation prc-auc = 0.266519
Epoch 298
Validation prc-auc = 0.266485
Epoch 299
Loss = 4.8817e-01, PNorm = 38.9283, GNorm = 0.8703, lr_0 = 6.0621e-04
Validation prc-auc = 0.274489
Model 0 best validation prc-auc = 0.509996 on epoch 14
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.351275
Ensemble test prc-auc = 0.351275
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.458465
Epoch 2
Validation prc-auc = 0.457627
Epoch 3
Validation prc-auc = 0.461089
Epoch 4
Loss = 7.3802e-01, PNorm = 33.2275, GNorm = 6.9409, lr_0 = 6.5000e-04
Validation prc-auc = 0.460415
Epoch 5
Validation prc-auc = 0.461965
Epoch 6
Validation prc-auc = 0.460087
Epoch 7
Validation prc-auc = 0.537809
Epoch 8
Validation prc-auc = 0.480914
Epoch 9
Loss = 5.8310e-01, PNorm = 33.2661, GNorm = 2.2123, lr_0 = 9.9743e-04
Validation prc-auc = 0.471692
Epoch 10
Validation prc-auc = 0.511844
Epoch 11
Validation prc-auc = 0.387329
Epoch 12
Validation prc-auc = 0.129552
Epoch 13
Validation prc-auc = 0.138332
Epoch 14
Loss = 6.5082e-01, PNorm = 33.3278, GNorm = 7.0032, lr_0 = 9.8890e-04
Validation prc-auc = 0.382979
Epoch 15
Validation prc-auc = 0.481699
Epoch 16
Validation prc-auc = 0.463095
Epoch 17
Validation prc-auc = 0.479625
Epoch 18
Validation prc-auc = 0.490646
Epoch 19
Loss = 7.3535e-01, PNorm = 33.4109, GNorm = 3.8354, lr_0 = 9.8045e-04
Validation prc-auc = 0.465008
Epoch 20
Validation prc-auc = 0.476664
Epoch 21
Validation prc-auc = 0.502408
Epoch 22
Validation prc-auc = 0.458928
Epoch 23
Validation prc-auc = 0.456442
Epoch 24
Loss = 7.8746e-01, PNorm = 33.4672, GNorm = 5.5179, lr_0 = 9.7207e-04
Validation prc-auc = 0.282629
Epoch 25
Validation prc-auc = 0.329523
Epoch 26
Validation prc-auc = 0.365514
Epoch 27
Validation prc-auc = 0.326981
Epoch 28
Validation prc-auc = 0.412195
Epoch 29
Loss = 6.0973e-01, PNorm = 33.5319, GNorm = 2.9110, lr_0 = 9.6376e-04
Validation prc-auc = 0.433094
Epoch 30
Validation prc-auc = 0.445743
Epoch 31
Validation prc-auc = 0.448579
Epoch 32
Validation prc-auc = 0.452471
Epoch 33
Validation prc-auc = 0.433060
Epoch 34
Loss = 6.6227e-01, PNorm = 33.5973, GNorm = 2.5623, lr_0 = 9.5552e-04
Validation prc-auc = 0.447485
Epoch 35
Validation prc-auc = 0.377331
Epoch 36
Validation prc-auc = 0.318868
Epoch 37
Validation prc-auc = 0.306125
Epoch 38
Validation prc-auc = 0.305180
Epoch 39
Loss = 6.3459e-01, PNorm = 33.6625, GNorm = 2.8857, lr_0 = 9.4735e-04
Validation prc-auc = 0.306288
Epoch 40
Validation prc-auc = 0.319865
Epoch 41
Validation prc-auc = 0.316426
Epoch 42
Validation prc-auc = 0.326510
Epoch 43
Validation prc-auc = 0.328161
Epoch 44
Loss = 6.6387e-01, PNorm = 33.7423, GNorm = 5.6037, lr_0 = 9.3925e-04
Validation prc-auc = 0.348104
Epoch 45
Validation prc-auc = 0.370045
Epoch 46
Validation prc-auc = 0.346818
Epoch 47
Validation prc-auc = 0.317984
Epoch 48
Validation prc-auc = 0.307051
Epoch 49
Loss = 5.7861e-01, PNorm = 33.8082, GNorm = 2.1435, lr_0 = 9.3122e-04
Validation prc-auc = 0.308050
Epoch 50
Validation prc-auc = 0.304864
Epoch 51
Validation prc-auc = 0.291574
Epoch 52
Validation prc-auc = 0.307204
Epoch 53
Validation prc-auc = 0.321171
Epoch 54
Loss = 5.7422e-01, PNorm = 33.8776, GNorm = 2.3400, lr_0 = 9.2326e-04
Validation prc-auc = 0.303541
Epoch 55
Validation prc-auc = 0.264052
Epoch 56
Validation prc-auc = 0.266457
Epoch 57
Validation prc-auc = 0.335753
Epoch 58
Validation prc-auc = 0.345357
Epoch 59
Loss = 5.5199e-01, PNorm = 33.9500, GNorm = 2.0337, lr_0 = 9.1537e-04
Validation prc-auc = 0.417663
Epoch 60
Validation prc-auc = 0.424438
Epoch 61
Validation prc-auc = 0.459396
Epoch 62
Validation prc-auc = 0.436983
Epoch 63
Validation prc-auc = 0.393050
Epoch 64
Loss = 6.2719e-01, PNorm = 34.0027, GNorm = 2.9076, lr_0 = 9.0754e-04
Validation prc-auc = 0.330282
Epoch 65
Validation prc-auc = 0.296317
Epoch 66
Validation prc-auc = 0.259764
Epoch 67
Validation prc-auc = 0.254884
Epoch 68
Validation prc-auc = 0.270350
Epoch 69
Loss = 5.5798e-01, PNorm = 34.0620, GNorm = 2.8418, lr_0 = 8.9978e-04
Validation prc-auc = 0.279150
Epoch 70
Validation prc-auc = 0.261967
Epoch 71
Validation prc-auc = 0.265634
Epoch 72
Validation prc-auc = 0.272113
Epoch 73
Validation prc-auc = 0.255465
Epoch 74
Loss = 5.8271e-01, PNorm = 34.1402, GNorm = 1.8595, lr_0 = 8.9209e-04
Validation prc-auc = 0.263749
Epoch 75
Validation prc-auc = 0.265218
Epoch 76
Validation prc-auc = 0.261524
Epoch 77
Validation prc-auc = 0.292606
Epoch 78
Validation prc-auc = 0.325133
Epoch 79
Loss = 5.8598e-01, PNorm = 34.2503, GNorm = 2.3983, lr_0 = 8.8447e-04
Validation prc-auc = 0.317658
Epoch 80
Validation prc-auc = 0.316422
Epoch 81
Validation prc-auc = 0.345932
Epoch 82
Validation prc-auc = 0.332925
Epoch 83
Validation prc-auc = 0.272662
Epoch 84
Loss = 6.1891e-01, PNorm = 34.3370, GNorm = 3.4819, lr_0 = 8.7691e-04
Validation prc-auc = 0.249132
Epoch 85
Validation prc-auc = 0.278772
Epoch 86
Validation prc-auc = 0.259883
Epoch 87
Validation prc-auc = 0.245927
Epoch 88
Validation prc-auc = 0.284918
Epoch 89
Loss = 6.2154e-01, PNorm = 34.4475, GNorm = 2.8626, lr_0 = 8.6941e-04
Validation prc-auc = 0.321454
Epoch 90
Validation prc-auc = 0.335700
Epoch 91
Validation prc-auc = 0.333965
Epoch 92
Validation prc-auc = 0.315714
Epoch 93
Validation prc-auc = 0.315706
Epoch 94
Loss = 6.4363e-01, PNorm = 34.5407, GNorm = 1.7674, lr_0 = 8.6198e-04
Validation prc-auc = 0.353822
Epoch 95
Validation prc-auc = 0.314640
Epoch 96
Validation prc-auc = 0.256477
Epoch 97
Validation prc-auc = 0.245745
Epoch 98
Validation prc-auc = 0.260129
Epoch 99
Loss = 5.4794e-01, PNorm = 34.6208, GNorm = 1.6387, lr_0 = 8.5461e-04
Validation prc-auc = 0.264290
Epoch 100
Validation prc-auc = 0.283566
Epoch 101
Validation prc-auc = 0.318135
Epoch 102
Validation prc-auc = 0.326386
Epoch 103
Validation prc-auc = 0.330168
Epoch 104
Loss = 6.5810e-01, PNorm = 34.7078, GNorm = 1.8825, lr_0 = 8.4730e-04
Validation prc-auc = 0.319825
Epoch 105
Validation prc-auc = 0.311822
Epoch 106
Validation prc-auc = 0.253033
Epoch 107
Validation prc-auc = 0.255623
Epoch 108
Validation prc-auc = 0.257512
Epoch 109
Loss = 5.4768e-01, PNorm = 34.7843, GNorm = 2.0857, lr_0 = 8.4006e-04
Validation prc-auc = 0.257510
Epoch 110
Validation prc-auc = 0.255560
Epoch 111
Validation prc-auc = 0.286282
Epoch 112
Validation prc-auc = 0.313901
Epoch 113
Validation prc-auc = 0.329775
Epoch 114
Loss = 5.1480e-01, PNorm = 34.8876, GNorm = 2.4568, lr_0 = 8.3288e-04
Validation prc-auc = 0.350708
Epoch 115
Validation prc-auc = 0.319047
Epoch 116
Validation prc-auc = 0.259786
Epoch 117
Validation prc-auc = 0.266030
Epoch 118
Validation prc-auc = 0.288744
Epoch 119
Loss = 5.1145e-01, PNorm = 34.9736, GNorm = 2.8096, lr_0 = 8.2576e-04
Validation prc-auc = 0.264116
Epoch 120
Validation prc-auc = 0.252737
Epoch 121
Validation prc-auc = 0.248574
Epoch 122
Validation prc-auc = 0.280967
Epoch 123
Validation prc-auc = 0.257800
Epoch 124
Loss = 5.5084e-01, PNorm = 35.0831, GNorm = 1.7803, lr_0 = 8.1870e-04
Validation prc-auc = 0.239677
Epoch 125
Validation prc-auc = 0.249584
Epoch 126
Validation prc-auc = 0.300801
Epoch 127
Validation prc-auc = 0.314324
Epoch 128
Validation prc-auc = 0.306316
Epoch 129
Loss = 5.6959e-01, PNorm = 35.2256, GNorm = 1.7859, lr_0 = 8.1170e-04
Validation prc-auc = 0.306911
Epoch 130
Validation prc-auc = 0.294758
Epoch 131
Validation prc-auc = 0.262129
Epoch 132
Validation prc-auc = 0.248726
Epoch 133
Validation prc-auc = 0.246754
Epoch 134
Loss = 5.4718e-01, PNorm = 35.3395, GNorm = 1.3780, lr_0 = 8.0476e-04
Validation prc-auc = 0.263885
Epoch 135
Validation prc-auc = 0.280854
Epoch 136
Validation prc-auc = 0.298048
Epoch 137
Validation prc-auc = 0.313021
Epoch 138
Validation prc-auc = 0.323748
Epoch 139
Loss = 4.9632e-01, PNorm = 35.4360, GNorm = 1.2668, lr_0 = 7.9788e-04
Validation prc-auc = 0.338137
Epoch 140
Validation prc-auc = 0.325081
Epoch 141
Validation prc-auc = 0.262352
Epoch 142
Validation prc-auc = 0.261308
Epoch 143
Validation prc-auc = 0.279930
Epoch 144
Loss = 5.7333e-01, PNorm = 35.5217, GNorm = 2.8428, lr_0 = 7.9106e-04
Validation prc-auc = 0.301176
Epoch 145
Validation prc-auc = 0.305619
Epoch 146
Validation prc-auc = 0.320934
Epoch 147
Validation prc-auc = 0.316028
Epoch 148
Validation prc-auc = 0.340300
Epoch 149
Loss = 5.2615e-01, PNorm = 35.6190, GNorm = 1.9081, lr_0 = 7.8430e-04
Validation prc-auc = 0.359258
Epoch 150
Validation prc-auc = 0.334125
Epoch 151
Validation prc-auc = 0.322578
Epoch 152
Validation prc-auc = 0.328811
Epoch 153
Validation prc-auc = 0.312665
Epoch 154
Loss = 5.3537e-01, PNorm = 35.6832, GNorm = 1.8390, lr_0 = 7.7759e-04
Validation prc-auc = 0.274849
Epoch 155
Validation prc-auc = 0.252851
Epoch 156
Validation prc-auc = 0.265534
Epoch 157
Validation prc-auc = 0.283059
Epoch 158
Validation prc-auc = 0.297042
Epoch 159
Loss = 5.0927e-01, PNorm = 35.7662, GNorm = 1.1752, lr_0 = 7.7095e-04
Validation prc-auc = 0.308799
Epoch 160
Validation prc-auc = 0.324874
Epoch 161
Validation prc-auc = 0.326476
Epoch 162
Validation prc-auc = 0.329440
Epoch 163
Validation prc-auc = 0.325333
Epoch 164
Loss = 5.6491e-01, PNorm = 35.8484, GNorm = 2.4652, lr_0 = 7.6436e-04
Validation prc-auc = 0.327394
Epoch 165
Validation prc-auc = 0.282312
Epoch 166
Validation prc-auc = 0.272873
Epoch 167
Validation prc-auc = 0.251110
Epoch 168
Validation prc-auc = 0.248421
Epoch 169
Loss = 5.2883e-01, PNorm = 35.9405, GNorm = 1.4843, lr_0 = 7.5782e-04
Validation prc-auc = 0.266272
Epoch 170
Validation prc-auc = 0.315313
Epoch 171
Validation prc-auc = 0.334549
Epoch 172
Validation prc-auc = 0.325687
Epoch 173
Validation prc-auc = 0.323852
Epoch 174
Loss = 5.5542e-01, PNorm = 36.0559, GNorm = 0.9774, lr_0 = 7.5134e-04
Validation prc-auc = 0.310057
Epoch 175
Validation prc-auc = 0.287845
Epoch 176
Validation prc-auc = 0.261314
Epoch 177
Validation prc-auc = 0.255245
Epoch 178
Validation prc-auc = 0.255463
Epoch 179
Loss = 5.1378e-01, PNorm = 36.1572, GNorm = 1.4539, lr_0 = 7.4492e-04
Validation prc-auc = 0.250611
Epoch 180
Validation prc-auc = 0.255580
Epoch 181
Validation prc-auc = 0.262575
Epoch 182
Validation prc-auc = 0.270481
Epoch 183
Validation prc-auc = 0.264096
Epoch 184
Loss = 5.5454e-01, PNorm = 36.2877, GNorm = 2.0831, lr_0 = 7.3855e-04
Validation prc-auc = 0.261845
Epoch 185
Validation prc-auc = 0.270326
Epoch 186
Validation prc-auc = 0.274601
Epoch 187
Validation prc-auc = 0.275703
Epoch 188
Validation prc-auc = 0.257480
Epoch 189
Loss = 5.7044e-01, PNorm = 36.4121, GNorm = 1.2773, lr_0 = 7.3224e-04
Validation prc-auc = 0.257233
Epoch 190
Validation prc-auc = 0.257887
Epoch 191
Validation prc-auc = 0.260777
Epoch 192
Validation prc-auc = 0.270306
Epoch 193
Validation prc-auc = 0.267797
Epoch 194
Loss = 5.4831e-01, PNorm = 36.5559, GNorm = 2.3587, lr_0 = 7.2598e-04
Validation prc-auc = 0.277344
Epoch 195
Validation prc-auc = 0.272291
Epoch 196
Validation prc-auc = 0.270336
Epoch 197
Validation prc-auc = 0.267699
Epoch 198
Validation prc-auc = 0.267387
Epoch 199
Loss = 5.1214e-01, PNorm = 36.6563, GNorm = 1.4208, lr_0 = 7.1977e-04
Validation prc-auc = 0.284980
Epoch 200
Validation prc-auc = 0.322088
Epoch 201
Validation prc-auc = 0.328857
Epoch 202
Validation prc-auc = 0.320470
Epoch 203
Validation prc-auc = 0.335427
Epoch 204
Loss = 5.4738e-01, PNorm = 36.7324, GNorm = 1.3656, lr_0 = 7.1362e-04
Validation prc-auc = 0.314972
Epoch 205
Validation prc-auc = 0.281995
Epoch 206
Validation prc-auc = 0.265097
Epoch 207
Validation prc-auc = 0.279279
Epoch 208
Validation prc-auc = 0.314587
Epoch 209
Loss = 4.8512e-01, PNorm = 36.8426, GNorm = 1.1588, lr_0 = 7.0752e-04
Validation prc-auc = 0.333137
Epoch 210
Validation prc-auc = 0.346253
Epoch 211
Validation prc-auc = 0.332605
Epoch 212
Validation prc-auc = 0.277260
Epoch 213
Validation prc-auc = 0.254348
Epoch 214
Loss = 5.2782e-01, PNorm = 36.9299, GNorm = 2.4380, lr_0 = 7.0147e-04
Validation prc-auc = 0.203398
Epoch 215
Validation prc-auc = 0.252209
Epoch 216
Validation prc-auc = 0.245875
Epoch 217
Validation prc-auc = 0.262718
Epoch 218
Validation prc-auc = 0.286926
Epoch 219
Loss = 5.8539e-01, PNorm = 37.0649, GNorm = 1.0501, lr_0 = 6.9548e-04
Validation prc-auc = 0.263954
Epoch 220
Validation prc-auc = 0.239350
Epoch 221
Validation prc-auc = 0.242202
Epoch 222
Validation prc-auc = 0.248059
Epoch 223
Validation prc-auc = 0.256992
Epoch 224
Loss = 5.5673e-01, PNorm = 37.1846, GNorm = 1.4802, lr_0 = 6.8953e-04
Validation prc-auc = 0.254368
Epoch 225
Validation prc-auc = 0.246712
Epoch 226
Validation prc-auc = 0.249264
Epoch 227
Validation prc-auc = 0.255054
Epoch 228
Validation prc-auc = 0.257743
Epoch 229
Loss = 4.9421e-01, PNorm = 37.3408, GNorm = 1.1160, lr_0 = 6.8364e-04
Validation prc-auc = 0.258031
Epoch 230
Validation prc-auc = 0.248928
Epoch 231
Validation prc-auc = 0.248652
Epoch 232
Validation prc-auc = 0.269538
Epoch 233
Validation prc-auc = 0.183482
Epoch 234
Loss = 5.2865e-01, PNorm = 37.4596, GNorm = 1.7099, lr_0 = 6.7779e-04
Validation prc-auc = 0.188794
Epoch 235
Validation prc-auc = 0.255342
Epoch 236
Validation prc-auc = 0.244011
Epoch 237
Validation prc-auc = 0.253213
Epoch 238
Validation prc-auc = 0.284131
Epoch 239
Loss = 5.3605e-01, PNorm = 37.5934, GNorm = 1.0761, lr_0 = 6.7200e-04
Validation prc-auc = 0.308936
Epoch 240
Validation prc-auc = 0.302761
Epoch 241
Validation prc-auc = 0.281392
Epoch 242
Validation prc-auc = 0.268392
Epoch 243
Validation prc-auc = 0.268249
Epoch 244
Loss = 5.1201e-01, PNorm = 37.6964, GNorm = 2.2629, lr_0 = 6.6625e-04
Validation prc-auc = 0.271171
Epoch 245
Validation prc-auc = 0.297133
Epoch 246
Validation prc-auc = 0.297144
Epoch 247
Validation prc-auc = 0.283399
Epoch 248
Validation prc-auc = 0.262176
Epoch 249
Loss = 5.1280e-01, PNorm = 37.7810, GNorm = 1.6654, lr_0 = 6.6056e-04
Validation prc-auc = 0.248853
Epoch 250
Validation prc-auc = 0.261610
Epoch 251
Validation prc-auc = 0.287371
Epoch 252
Validation prc-auc = 0.283450
Epoch 253
Validation prc-auc = 0.274248
Epoch 254
Loss = 5.1075e-01, PNorm = 37.8569, GNorm = 1.3488, lr_0 = 6.5491e-04
Validation prc-auc = 0.257408
Epoch 255
Validation prc-auc = 0.251404
Epoch 256
Validation prc-auc = 0.261621
Epoch 257
Validation prc-auc = 0.274297
Epoch 258
Validation prc-auc = 0.286447
Epoch 259
Loss = 4.9716e-01, PNorm = 37.9515, GNorm = 2.0696, lr_0 = 6.4931e-04
Validation prc-auc = 0.282397
Epoch 260
Validation prc-auc = 0.284919
Epoch 261
Validation prc-auc = 0.324630
Epoch 262
Validation prc-auc = 0.336193
Epoch 263
Validation prc-auc = 0.352448
Epoch 264
Loss = 5.0802e-01, PNorm = 38.0486, GNorm = 1.4765, lr_0 = 6.4376e-04
Validation prc-auc = 0.349863
Epoch 265
Validation prc-auc = 0.336547
Epoch 266
Validation prc-auc = 0.317605
Epoch 267
Validation prc-auc = 0.287673
Epoch 268
Validation prc-auc = 0.281289
Epoch 269
Loss = 5.2080e-01, PNorm = 38.1293, GNorm = 1.4339, lr_0 = 6.3826e-04
Validation prc-auc = 0.275428
Epoch 270
Validation prc-auc = 0.266025
Epoch 271
Validation prc-auc = 0.263626
Epoch 272
Validation prc-auc = 0.265800
Epoch 273
Validation prc-auc = 0.302168
Epoch 274
Loss = 4.8865e-01, PNorm = 38.2130, GNorm = 1.7368, lr_0 = 6.3280e-04
Validation prc-auc = 0.320336
Epoch 275
Validation prc-auc = 0.313022
Epoch 276
Validation prc-auc = 0.279403
Epoch 277
Validation prc-auc = 0.260720
Epoch 278
Validation prc-auc = 0.255796
Epoch 279
Loss = 5.0269e-01, PNorm = 38.2863, GNorm = 1.0172, lr_0 = 6.2739e-04
Validation prc-auc = 0.259098
Epoch 280
Validation prc-auc = 0.242019
Epoch 281
Validation prc-auc = 0.248623
Epoch 282
Validation prc-auc = 0.246600
Epoch 283
Validation prc-auc = 0.246306
Epoch 284
Loss = 5.1872e-01, PNorm = 38.4044, GNorm = 1.1958, lr_0 = 6.2203e-04
Validation prc-auc = 0.267673
Epoch 285
Validation prc-auc = 0.293976
Epoch 286
Validation prc-auc = 0.294099
Epoch 287
Validation prc-auc = 0.267211
Epoch 288
Validation prc-auc = 0.256981
Epoch 289
Loss = 5.1507e-01, PNorm = 38.5231, GNorm = 0.8936, lr_0 = 6.1671e-04
Validation prc-auc = 0.266966
Epoch 290
Validation prc-auc = 0.289983
Epoch 291
Validation prc-auc = 0.310127
Epoch 292
Validation prc-auc = 0.299221
Epoch 293
Validation prc-auc = 0.266449
Epoch 294
Loss = 5.3665e-01, PNorm = 38.6255, GNorm = 1.6390, lr_0 = 6.1144e-04
Validation prc-auc = 0.254306
Epoch 295
Validation prc-auc = 0.256913
Epoch 296
Validation prc-auc = 0.269608
Epoch 297
Validation prc-auc = 0.271396
Epoch 298
Validation prc-auc = 0.266118
Epoch 299
Loss = 4.8650e-01, PNorm = 38.7265, GNorm = 1.1489, lr_0 = 6.0621e-04
Validation prc-auc = 0.260106
Model 0 best validation prc-auc = 0.537809 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.428876
Ensemble test prc-auc = 0.428876
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.459733
Epoch 1
Validation prc-auc = 0.458251
Epoch 2
Validation prc-auc = 0.464586
Epoch 3
Validation prc-auc = 0.461181
Epoch 4
Loss = 7.9843e-01, PNorm = 33.2276, GNorm = 6.6745, lr_0 = 6.5000e-04
Validation prc-auc = 0.513511
Epoch 5
Validation prc-auc = 0.459949
Epoch 6
Validation prc-auc = 0.460275
Epoch 7
Validation prc-auc = 0.486112
Epoch 8
Validation prc-auc = 0.457765
Epoch 9
Loss = 6.8843e-01, PNorm = 33.2681, GNorm = 3.8124, lr_0 = 9.9743e-04
Validation prc-auc = 0.399759
Epoch 10
Validation prc-auc = 0.474254
Epoch 11
Validation prc-auc = 0.459681
Epoch 12
Validation prc-auc = 0.466774
Epoch 13
Validation prc-auc = 0.463125
Epoch 14
Loss = 7.8958e-01, PNorm = 33.3426, GNorm = 6.3330, lr_0 = 9.8890e-04
Validation prc-auc = 0.459735
Epoch 15
Validation prc-auc = 0.156806
Epoch 16
Validation prc-auc = 0.318025
Epoch 17
Validation prc-auc = 0.348807
Epoch 18
Validation prc-auc = 0.479594
Epoch 19
Loss = 6.8911e-01, PNorm = 33.4233, GNorm = 3.8082, lr_0 = 9.8045e-04
Validation prc-auc = 0.452858
Epoch 20
Validation prc-auc = 0.390225
Epoch 21
Validation prc-auc = 0.314307
Epoch 22
Validation prc-auc = 0.294397
Epoch 23
Validation prc-auc = 0.294951
Epoch 24
Loss = 5.5018e-01, PNorm = 33.4977, GNorm = 4.4456, lr_0 = 9.7207e-04
Validation prc-auc = 0.325349
Epoch 25
Validation prc-auc = 0.412118
Epoch 26
Validation prc-auc = 0.447124
Epoch 27
Validation prc-auc = 0.391273
Epoch 28
Validation prc-auc = 0.375227
Epoch 29
Loss = 6.0539e-01, PNorm = 33.5655, GNorm = 2.4741, lr_0 = 9.6376e-04
Validation prc-auc = 0.309452
Epoch 30
Validation prc-auc = 0.321481
Epoch 31
Validation prc-auc = 0.305196
Epoch 32
Validation prc-auc = 0.304824
Epoch 33
Validation prc-auc = 0.320323
Epoch 34
Loss = 6.3910e-01, PNorm = 33.6431, GNorm = 5.8722, lr_0 = 9.5552e-04
Validation prc-auc = 0.351178
Epoch 35
Validation prc-auc = 0.297785
Epoch 36
Validation prc-auc = 0.304173
Epoch 37
Validation prc-auc = 0.329885
Epoch 38
Validation prc-auc = 0.368992
Epoch 39
Loss = 6.8813e-01, PNorm = 33.7468, GNorm = 5.9809, lr_0 = 9.4735e-04
Validation prc-auc = 0.457753
Epoch 40
Validation prc-auc = 0.475449
Epoch 41
Validation prc-auc = 0.444913
Epoch 42
Validation prc-auc = 0.432542
Epoch 43
Validation prc-auc = 0.325514
Epoch 44
Loss = 5.5279e-01, PNorm = 33.8266, GNorm = 3.7779, lr_0 = 9.3925e-04
Validation prc-auc = 0.290305
Epoch 45
Validation prc-auc = 0.318440
Epoch 46
Validation prc-auc = 0.304384
Epoch 47
Validation prc-auc = 0.277119
Epoch 48
Validation prc-auc = 0.292385
Epoch 49
Loss = 5.3638e-01, PNorm = 33.9074, GNorm = 1.4838, lr_0 = 9.3122e-04
Validation prc-auc = 0.304857
Epoch 50
Validation prc-auc = 0.323061
Epoch 51
Validation prc-auc = 0.288006
Epoch 52
Validation prc-auc = 0.267987
Epoch 53
Validation prc-auc = 0.301544
Epoch 54
Loss = 6.6251e-01, PNorm = 33.9864, GNorm = 5.4243, lr_0 = 9.2326e-04
Validation prc-auc = 0.259098
Epoch 55
Validation prc-auc = 0.312360
Epoch 56
Validation prc-auc = 0.276714
Epoch 57
Validation prc-auc = 0.249356
Epoch 58
Validation prc-auc = 0.250057
Epoch 59
Loss = 5.8268e-01, PNorm = 34.0765, GNorm = 1.6226, lr_0 = 9.1537e-04
Validation prc-auc = 0.269930
Epoch 60
Validation prc-auc = 0.281051
Epoch 61
Validation prc-auc = 0.285912
Epoch 62
Validation prc-auc = 0.325728
Epoch 63
Validation prc-auc = 0.379218
Epoch 64
Loss = 5.4053e-01, PNorm = 34.1848, GNorm = 1.9955, lr_0 = 9.0754e-04
Validation prc-auc = 0.392446
Epoch 65
Validation prc-auc = 0.375743
Epoch 66
Validation prc-auc = 0.367331
Epoch 67
Validation prc-auc = 0.318982
Epoch 68
Validation prc-auc = 0.261564
Epoch 69
Loss = 5.1093e-01, PNorm = 34.2633, GNorm = 1.6609, lr_0 = 8.9978e-04
Validation prc-auc = 0.324775
Epoch 70
Validation prc-auc = 0.328697
Epoch 71
Validation prc-auc = 0.301754
Epoch 72
Validation prc-auc = 0.296206
Epoch 73
Validation prc-auc = 0.314998
Epoch 74
Loss = 5.2369e-01, PNorm = 34.3695, GNorm = 2.1932, lr_0 = 8.9209e-04
Validation prc-auc = 0.347705
Epoch 75
Validation prc-auc = 0.421581
Epoch 76
Validation prc-auc = 0.445355
Epoch 77
Validation prc-auc = 0.459312
Epoch 78
Validation prc-auc = 0.458397
Epoch 79
Loss = 5.0344e-01, PNorm = 34.4684, GNorm = 1.6051, lr_0 = 8.8447e-04
Validation prc-auc = 0.447693
Epoch 80
Validation prc-auc = 0.458053
Epoch 81
Validation prc-auc = 0.448304
Epoch 82
Validation prc-auc = 0.374746
Epoch 83
Validation prc-auc = 0.299989
Epoch 84
Loss = 5.8970e-01, PNorm = 34.5298, GNorm = 3.1886, lr_0 = 8.7691e-04
Validation prc-auc = 0.201845
Epoch 85
Validation prc-auc = 0.248982
Epoch 86
Validation prc-auc = 0.265593
Epoch 87
Validation prc-auc = 0.258987
Epoch 88
Validation prc-auc = 0.257264
Epoch 89
Loss = 5.5440e-01, PNorm = 34.6508, GNorm = 1.3870, lr_0 = 8.6941e-04
Validation prc-auc = 0.274168
Epoch 90
Validation prc-auc = 0.273742
Epoch 91
Validation prc-auc = 0.259581
Epoch 92
Validation prc-auc = 0.255323
Epoch 93
Validation prc-auc = 0.265471
Epoch 94
Loss = 5.3303e-01, PNorm = 34.7407, GNorm = 1.3132, lr_0 = 8.6198e-04
Validation prc-auc = 0.283499
Epoch 95
Validation prc-auc = 0.284868
Epoch 96
Validation prc-auc = 0.249978
Epoch 97
Validation prc-auc = 0.291457
Epoch 98
Validation prc-auc = 0.310243
Epoch 99
Loss = 5.7326e-01, PNorm = 34.8353, GNorm = 1.4950, lr_0 = 8.5461e-04
Validation prc-auc = 0.314242
Epoch 100
Validation prc-auc = 0.306464
Epoch 101
Validation prc-auc = 0.304883
Epoch 102
Validation prc-auc = 0.336914
Epoch 103
Validation prc-auc = 0.385814
Epoch 104
Loss = 5.5806e-01, PNorm = 34.9765, GNorm = 1.3405, lr_0 = 8.4730e-04
Validation prc-auc = 0.409274
Epoch 105
Validation prc-auc = 0.395004
Epoch 106
Validation prc-auc = 0.388901
Epoch 107
Validation prc-auc = 0.364111
Epoch 108
Validation prc-auc = 0.335081
Epoch 109
Loss = 5.4725e-01, PNorm = 35.0739, GNorm = 1.9156, lr_0 = 8.4006e-04
Validation prc-auc = 0.327640
Epoch 110
Validation prc-auc = 0.284466
Epoch 111
Validation prc-auc = 0.262103
Epoch 112
Validation prc-auc = 0.262032
Epoch 113
Validation prc-auc = 0.270667
Epoch 114
Loss = 5.1758e-01, PNorm = 35.1575, GNorm = 1.4116, lr_0 = 8.3288e-04
Validation prc-auc = 0.276170
Epoch 115
Validation prc-auc = 0.267393
Epoch 116
Validation prc-auc = 0.252973
Epoch 117
Validation prc-auc = 0.251045
Epoch 118
Validation prc-auc = 0.296680
Epoch 119
Loss = 5.7839e-01, PNorm = 35.2555, GNorm = 1.8946, lr_0 = 8.2576e-04
Validation prc-auc = 0.292701
Epoch 120
Validation prc-auc = 0.278257
Epoch 121
Validation prc-auc = 0.278317
Epoch 122
Validation prc-auc = 0.287285
Epoch 123
Validation prc-auc = 0.303704
Epoch 124
Loss = 5.5674e-01, PNorm = 35.3458, GNorm = 2.0648, lr_0 = 8.1870e-04
Validation prc-auc = 0.276042
Epoch 125
Validation prc-auc = 0.280530
Epoch 126
Validation prc-auc = 0.313670
Epoch 127
Validation prc-auc = 0.316611
Epoch 128
Validation prc-auc = 0.283572
Epoch 129
Loss = 5.3611e-01, PNorm = 35.4292, GNorm = 1.5291, lr_0 = 8.1170e-04
Validation prc-auc = 0.256204
Epoch 130
Validation prc-auc = 0.265680
Epoch 131
Validation prc-auc = 0.266921
Epoch 132
Validation prc-auc = 0.291619
Epoch 133
Validation prc-auc = 0.314352
Epoch 134
Loss = 5.0380e-01, PNorm = 35.5219, GNorm = 2.0771, lr_0 = 8.0476e-04
Validation prc-auc = 0.326934
Epoch 135
Validation prc-auc = 0.343406
Epoch 136
Validation prc-auc = 0.338798
Epoch 137
Validation prc-auc = 0.323475
Epoch 138
Validation prc-auc = 0.313974
Epoch 139
Loss = 5.8046e-01, PNorm = 35.5975, GNorm = 3.1306, lr_0 = 7.9788e-04
Validation prc-auc = 0.312784
Epoch 140
Validation prc-auc = 0.348372
Epoch 141
Validation prc-auc = 0.311138
Epoch 142
Validation prc-auc = 0.250184
Epoch 143
Validation prc-auc = 0.243620
Epoch 144
Loss = 5.6110e-01, PNorm = 35.6675, GNorm = 1.1986, lr_0 = 7.9106e-04
Validation prc-auc = 0.262697
Epoch 145
Validation prc-auc = 0.297983
Epoch 146
Validation prc-auc = 0.273914
Epoch 147
Validation prc-auc = 0.303319
Epoch 148
Validation prc-auc = 0.321707
Epoch 149
Loss = 5.1980e-01, PNorm = 35.7689, GNorm = 1.3109, lr_0 = 7.8430e-04
Validation prc-auc = 0.350878
Epoch 150
Validation prc-auc = 0.311503
Epoch 151
Validation prc-auc = 0.258848
Epoch 152
Validation prc-auc = 0.248430
Epoch 153
Validation prc-auc = 0.268251
Epoch 154
Loss = 5.1539e-01, PNorm = 35.8696, GNorm = 2.0165, lr_0 = 7.7759e-04
Validation prc-auc = 0.275974
Epoch 155
Validation prc-auc = 0.272049
Epoch 156
Validation prc-auc = 0.260224
Epoch 157
Validation prc-auc = 0.279289
Epoch 158
Validation prc-auc = 0.294915
Epoch 159
Loss = 4.7895e-01, PNorm = 35.9728, GNorm = 1.5758, lr_0 = 7.7095e-04
Validation prc-auc = 0.318830
Epoch 160
Validation prc-auc = 0.292603
Epoch 161
Validation prc-auc = 0.279676
Epoch 162
Validation prc-auc = 0.283207
Epoch 163
Validation prc-auc = 0.284927
Epoch 164
Loss = 4.9963e-01, PNorm = 36.0752, GNorm = 1.1993, lr_0 = 7.6436e-04
Validation prc-auc = 0.258049
Epoch 165
Validation prc-auc = 0.255651
Epoch 166
Validation prc-auc = 0.272252
Epoch 167
Validation prc-auc = 0.291183
Epoch 168
Validation prc-auc = 0.314421
Epoch 169
Loss = 5.2599e-01, PNorm = 36.1968, GNorm = 1.2296, lr_0 = 7.5782e-04
Validation prc-auc = 0.300973
Epoch 170
Validation prc-auc = 0.257821
Epoch 171
Validation prc-auc = 0.251714
Epoch 172
Validation prc-auc = 0.267104
Epoch 173
Validation prc-auc = 0.266667
Epoch 174
Loss = 5.0249e-01, PNorm = 36.3313, GNorm = 1.3744, lr_0 = 7.5134e-04
Validation prc-auc = 0.264917
Epoch 175
Validation prc-auc = 0.256427
Epoch 176
Validation prc-auc = 0.254313
Epoch 177
Validation prc-auc = 0.264804
Epoch 178
Validation prc-auc = 0.262329
Epoch 179
Loss = 5.0971e-01, PNorm = 36.4648, GNorm = 1.6875, lr_0 = 7.4492e-04
Validation prc-auc = 0.258295
Epoch 180
Validation prc-auc = 0.268904
Epoch 181
Validation prc-auc = 0.263417
Epoch 182
Validation prc-auc = 0.263655
Epoch 183
Validation prc-auc = 0.248407
Epoch 184
Loss = 5.0865e-01, PNorm = 36.5937, GNorm = 1.7589, lr_0 = 7.3855e-04
Validation prc-auc = 0.248545
Epoch 185
Validation prc-auc = 0.272688
Epoch 186
Validation prc-auc = 0.291209
Epoch 187
Validation prc-auc = 0.319051
Epoch 188
Validation prc-auc = 0.336260
Epoch 189
Loss = 4.8857e-01, PNorm = 36.7019, GNorm = 1.3210, lr_0 = 7.3224e-04
Validation prc-auc = 0.324877
Epoch 190
Validation prc-auc = 0.323321
Epoch 191
Validation prc-auc = 0.324883
Epoch 192
Validation prc-auc = 0.324779
Epoch 193
Validation prc-auc = 0.332566
Epoch 194
Loss = 5.4846e-01, PNorm = 36.7798, GNorm = 2.8873, lr_0 = 7.2598e-04
Validation prc-auc = 0.281223
Epoch 195
Validation prc-auc = 0.264941
Epoch 196
Validation prc-auc = 0.271871
Epoch 197
Validation prc-auc = 0.230872
Epoch 198
Validation prc-auc = 0.246891
Epoch 199
Loss = 5.3441e-01, PNorm = 36.8852, GNorm = 1.2337, lr_0 = 7.1977e-04
Validation prc-auc = 0.250146
Epoch 200
Validation prc-auc = 0.287190
Epoch 201
Validation prc-auc = 0.340588
Epoch 202
Validation prc-auc = 0.343825
Epoch 203
Validation prc-auc = 0.332406
Epoch 204
Loss = 5.6062e-01, PNorm = 36.9962, GNorm = 1.3194, lr_0 = 7.1362e-04
Validation prc-auc = 0.327814
Epoch 205
Validation prc-auc = 0.329974
Epoch 206
Validation prc-auc = 0.330186
Epoch 207
Validation prc-auc = 0.315548
Epoch 208
Validation prc-auc = 0.281864
Epoch 209
Loss = 5.0717e-01, PNorm = 37.0631, GNorm = 2.8957, lr_0 = 7.0752e-04
Validation prc-auc = 0.267772
Epoch 210
Validation prc-auc = 0.245427
Epoch 211
Validation prc-auc = 0.240914
Epoch 212
Validation prc-auc = 0.260594
Epoch 213
Validation prc-auc = 0.292101
Epoch 214
Loss = 5.2187e-01, PNorm = 37.1705, GNorm = 2.8268, lr_0 = 7.0147e-04
Validation prc-auc = 0.283956
Epoch 215
Validation prc-auc = 0.277581
Epoch 216
Validation prc-auc = 0.298250
Epoch 217
Validation prc-auc = 0.292703
Epoch 218
Validation prc-auc = 0.270268
Epoch 219
Loss = 5.2861e-01, PNorm = 37.2777, GNorm = 1.3683, lr_0 = 6.9548e-04
Validation prc-auc = 0.246072
Epoch 220
Validation prc-auc = 0.259415
Epoch 221
Validation prc-auc = 0.283163
Epoch 222
Validation prc-auc = 0.323817
Epoch 223
Validation prc-auc = 0.346626
Epoch 224
Loss = 4.8465e-01, PNorm = 37.4041, GNorm = 1.3528, lr_0 = 6.8953e-04
Validation prc-auc = 0.343667
Epoch 225
Validation prc-auc = 0.323702
Epoch 226
Validation prc-auc = 0.301192
Epoch 227
Validation prc-auc = 0.257540
Epoch 228
Validation prc-auc = 0.192851
Epoch 229
Loss = 5.1033e-01, PNorm = 37.4994, GNorm = 1.4069, lr_0 = 6.8364e-04
Validation prc-auc = 0.182714
Epoch 230
Validation prc-auc = 0.252429
Epoch 231
Validation prc-auc = 0.241836
Epoch 232
Validation prc-auc = 0.266170
Epoch 233
Validation prc-auc = 0.291024
Epoch 234
Loss = 5.1063e-01, PNorm = 37.6090, GNorm = 1.2354, lr_0 = 6.7779e-04
Validation prc-auc = 0.282662
Epoch 235
Validation prc-auc = 0.263673
Epoch 236
Validation prc-auc = 0.252941
Epoch 237
Validation prc-auc = 0.248698
Epoch 238
Validation prc-auc = 0.260109
Epoch 239
Loss = 4.7961e-01, PNorm = 37.6965, GNorm = 1.2290, lr_0 = 6.7200e-04
Validation prc-auc = 0.266227
Epoch 240
Validation prc-auc = 0.263023
Epoch 241
Validation prc-auc = 0.252230
Epoch 242
Validation prc-auc = 0.251916
Epoch 243
Validation prc-auc = 0.247918
Epoch 244
Loss = 4.6450e-01, PNorm = 37.8055, GNorm = 1.4155, lr_0 = 6.6625e-04
Validation prc-auc = 0.253307
Epoch 245
Validation prc-auc = 0.257405
Epoch 246
Validation prc-auc = 0.262967
Epoch 247
Validation prc-auc = 0.267757
Epoch 248
Validation prc-auc = 0.261609
Epoch 249
Loss = 5.0222e-01, PNorm = 37.9164, GNorm = 1.5954, lr_0 = 6.6056e-04
Validation prc-auc = 0.253167
Epoch 250
Validation prc-auc = 0.240386
Epoch 251
Validation prc-auc = 0.255087
Epoch 252
Validation prc-auc = 0.264674
Epoch 253
Validation prc-auc = 0.312913
Epoch 254
Loss = 4.6142e-01, PNorm = 38.0493, GNorm = 1.2201, lr_0 = 6.5491e-04
Validation prc-auc = 0.331914
Epoch 255
Validation prc-auc = 0.337330
Epoch 256
Validation prc-auc = 0.340905
Epoch 257
Validation prc-auc = 0.324353
Epoch 258
Validation prc-auc = 0.308256
Epoch 259
Loss = 5.1954e-01, PNorm = 38.1553, GNorm = 1.5162, lr_0 = 6.4931e-04
Validation prc-auc = 0.307490
Epoch 260
Validation prc-auc = 0.321824
Epoch 261
Validation prc-auc = 0.316291
Epoch 262
Validation prc-auc = 0.310377
Epoch 263
Validation prc-auc = 0.283490
Epoch 264
Loss = 4.8252e-01, PNorm = 38.2527, GNorm = 1.6312, lr_0 = 6.4376e-04
Validation prc-auc = 0.270276
Epoch 265
Validation prc-auc = 0.270572
Epoch 266
Validation prc-auc = 0.276334
Epoch 267
Validation prc-auc = 0.259112
Epoch 268
Validation prc-auc = 0.249501
Epoch 269
Loss = 4.8904e-01, PNorm = 38.3584, GNorm = 1.2570, lr_0 = 6.3826e-04
Validation prc-auc = 0.248353
Epoch 270
Validation prc-auc = 0.252329
Epoch 271
Validation prc-auc = 0.259884
Epoch 272
Validation prc-auc = 0.269629
Epoch 273
Validation prc-auc = 0.289107
Epoch 274
Loss = 5.4894e-01, PNorm = 38.4598, GNorm = 1.6048, lr_0 = 6.3280e-04
Validation prc-auc = 0.298448
Epoch 275
Validation prc-auc = 0.304769
Epoch 276
Validation prc-auc = 0.312950
Epoch 277
Validation prc-auc = 0.309298
Epoch 278
Validation prc-auc = 0.285530
Epoch 279
Loss = 4.9731e-01, PNorm = 38.5255, GNorm = 1.3040, lr_0 = 6.2739e-04
Validation prc-auc = 0.252186
Epoch 280
Validation prc-auc = 0.254488
Epoch 281
Validation prc-auc = 0.260425
Epoch 282
Validation prc-auc = 0.288600
Epoch 283
Validation prc-auc = 0.321690
Epoch 284
Loss = 5.6182e-01, PNorm = 38.6241, GNorm = 2.7258, lr_0 = 6.2203e-04
Validation prc-auc = 0.328371
Epoch 285
Validation prc-auc = 0.313173
Epoch 286
Validation prc-auc = 0.320820
Epoch 287
Validation prc-auc = 0.331190
Epoch 288
Validation prc-auc = 0.333695
Epoch 289
Loss = 5.6440e-01, PNorm = 38.7049, GNorm = 1.3623, lr_0 = 6.1671e-04
Validation prc-auc = 0.335971
Epoch 290
Validation prc-auc = 0.298119
Epoch 291
Validation prc-auc = 0.243716
Epoch 292
Validation prc-auc = 0.222137
Epoch 293
Validation prc-auc = 0.224808
Epoch 294
Loss = 5.2512e-01, PNorm = 38.7961, GNorm = 1.2744, lr_0 = 6.1144e-04
Validation prc-auc = 0.252820
Epoch 295
Validation prc-auc = 0.259204
Epoch 296
Validation prc-auc = 0.282390
Epoch 297
Validation prc-auc = 0.280992
Epoch 298
Validation prc-auc = 0.262220
Epoch 299
Loss = 5.1563e-01, PNorm = 38.9096, GNorm = 1.3782, lr_0 = 6.0621e-04
Validation prc-auc = 0.254208
Model 0 best validation prc-auc = 0.513511 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.432454
Ensemble test prc-auc = 0.432454
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456337
Epoch 1
Validation prc-auc = 0.459030
Epoch 2
Validation prc-auc = 0.456623
Epoch 3
Validation prc-auc = 0.461277
Epoch 4
Loss = 1.0300e+00, PNorm = 33.2246, GNorm = 4.1043, lr_0 = 6.5000e-04
Validation prc-auc = 0.461079
Epoch 5
Validation prc-auc = 0.510486
Epoch 6
Validation prc-auc = 0.460402
Epoch 7
Validation prc-auc = 0.474527
Epoch 8
Validation prc-auc = 0.139940
Epoch 9
Loss = 7.9556e-01, PNorm = 33.2668, GNorm = 4.6319, lr_0 = 9.9743e-04
Validation prc-auc = 0.464290
Epoch 10
Validation prc-auc = 0.467401
Epoch 11
Validation prc-auc = 0.114479
Epoch 12
Validation prc-auc = 0.464132
Epoch 13
Validation prc-auc = 0.465891
Epoch 14
Loss = 7.1742e-01, PNorm = 33.3462, GNorm = 7.4478, lr_0 = 9.8890e-04
Validation prc-auc = 0.480474
Epoch 15
Validation prc-auc = 0.485242
Epoch 16
Validation prc-auc = 0.447890
Epoch 17
Validation prc-auc = 0.334766
Epoch 18
Validation prc-auc = 0.339148
Epoch 19
Loss = 6.5863e-01, PNorm = 33.4203, GNorm = 6.0257, lr_0 = 9.8045e-04
Validation prc-auc = 0.309897
Epoch 20
Validation prc-auc = 0.318095
Epoch 21
Validation prc-auc = 0.450967
Epoch 22
Validation prc-auc = 0.468617
Epoch 23
Validation prc-auc = 0.475555
Epoch 24
Loss = 5.3201e-01, PNorm = 33.5114, GNorm = 3.3261, lr_0 = 9.7207e-04
Validation prc-auc = 0.457702
Epoch 25
Validation prc-auc = 0.457068
Epoch 26
Validation prc-auc = 0.458122
Epoch 27
Validation prc-auc = 0.476243
Epoch 28
Validation prc-auc = 0.476829
Epoch 29
Loss = 5.3880e-01, PNorm = 33.5671, GNorm = 2.3775, lr_0 = 9.6376e-04
Validation prc-auc = 0.456615
Epoch 30
Validation prc-auc = 0.458584
Epoch 31
Validation prc-auc = 0.328323
Epoch 32
Validation prc-auc = 0.303837
Epoch 33
Validation prc-auc = 0.290810
Epoch 34
Loss = 5.8542e-01, PNorm = 33.6185, GNorm = 2.0999, lr_0 = 9.5552e-04
Validation prc-auc = 0.310596
Epoch 35
Validation prc-auc = 0.348288
Epoch 36
Validation prc-auc = 0.325014
Epoch 37
Validation prc-auc = 0.301679
Epoch 38
Validation prc-auc = 0.310931
Epoch 39
Loss = 5.9294e-01, PNorm = 33.7028, GNorm = 4.7436, lr_0 = 9.4735e-04
Validation prc-auc = 0.336953
Epoch 40
Validation prc-auc = 0.366129
Epoch 41
Validation prc-auc = 0.440664
Epoch 42
Validation prc-auc = 0.483444
Epoch 43
Validation prc-auc = 0.452596
Epoch 44
Loss = 5.7220e-01, PNorm = 33.7879, GNorm = 4.1858, lr_0 = 9.3925e-04
Validation prc-auc = 0.451596
Epoch 45
Validation prc-auc = 0.482799
Epoch 46
Validation prc-auc = 0.460983
Epoch 47
Validation prc-auc = 0.318944
Epoch 48
Validation prc-auc = 0.278488
Epoch 49
Loss = 5.6075e-01, PNorm = 33.8404, GNorm = 1.7411, lr_0 = 9.3122e-04
Validation prc-auc = 0.303871
Epoch 50
Validation prc-auc = 0.262955
Epoch 51
Validation prc-auc = 0.252189
Epoch 52
Validation prc-auc = 0.252968
Epoch 53
Validation prc-auc = 0.282894
Epoch 54
Loss = 5.7449e-01, PNorm = 33.9177, GNorm = 1.5888, lr_0 = 9.2326e-04
Validation prc-auc = 0.286922
Epoch 55
Validation prc-auc = 0.256454
Epoch 56
Validation prc-auc = 0.287042
Epoch 57
Validation prc-auc = 0.324782
Epoch 58
Validation prc-auc = 0.286432
Epoch 59
Loss = 6.0986e-01, PNorm = 34.0048, GNorm = 1.3758, lr_0 = 9.1537e-04
Validation prc-auc = 0.243738
Epoch 60
Validation prc-auc = 0.243445
Epoch 61
Validation prc-auc = 0.277994
Epoch 62
Validation prc-auc = 0.302037
Epoch 63
Validation prc-auc = 0.297539
Epoch 64
Loss = 5.6302e-01, PNorm = 34.1233, GNorm = 3.8460, lr_0 = 9.0754e-04
Validation prc-auc = 0.392999
Epoch 65
Validation prc-auc = 0.374809
Epoch 66
Validation prc-auc = 0.294582
Epoch 67
Validation prc-auc = 0.275231
Epoch 68
Validation prc-auc = 0.238322
Epoch 69
Loss = 6.6061e-01, PNorm = 34.2161, GNorm = 2.0505, lr_0 = 8.9978e-04
Validation prc-auc = 0.241294
Epoch 70
Validation prc-auc = 0.283320
Epoch 71
Validation prc-auc = 0.303358
Epoch 72
Validation prc-auc = 0.317877
Epoch 73
Validation prc-auc = 0.313581
Epoch 74
Loss = 5.3006e-01, PNorm = 34.3369, GNorm = 1.7649, lr_0 = 8.9209e-04
Validation prc-auc = 0.325017
Epoch 75
Validation prc-auc = 0.304864
Epoch 76
Validation prc-auc = 0.258522
Epoch 77
Validation prc-auc = 0.248113
Epoch 78
Validation prc-auc = 0.216639
Epoch 79
Loss = 5.1875e-01, PNorm = 34.4341, GNorm = 2.2225, lr_0 = 8.8447e-04
Validation prc-auc = 0.256857
Epoch 80
Validation prc-auc = 0.261913
Epoch 81
Validation prc-auc = 0.285264
Epoch 82
Validation prc-auc = 0.318655
Epoch 83
Validation prc-auc = 0.323780
Epoch 84
Loss = 6.4632e-01, PNorm = 34.5529, GNorm = 2.9043, lr_0 = 8.7691e-04
Validation prc-auc = 0.345155
Epoch 85
Validation prc-auc = 0.327801
Epoch 86
Validation prc-auc = 0.326838
Epoch 87
Validation prc-auc = 0.334516
Epoch 88
Validation prc-auc = 0.333968
Epoch 89
Loss = 5.7038e-01, PNorm = 34.6273, GNorm = 2.4747, lr_0 = 8.6941e-04
Validation prc-auc = 0.258031
Epoch 90
Validation prc-auc = 0.251957
Epoch 91
Validation prc-auc = 0.251850
Epoch 92
Validation prc-auc = 0.263206
Epoch 93
Validation prc-auc = 0.336475
Epoch 94
Loss = 5.5215e-01, PNorm = 34.7361, GNorm = 2.1576, lr_0 = 8.6198e-04
Validation prc-auc = 0.326101
Epoch 95
Validation prc-auc = 0.335427
Epoch 96
Validation prc-auc = 0.432167
Epoch 97
Validation prc-auc = 0.335018
Epoch 98
Validation prc-auc = 0.331474
Epoch 99
Loss = 5.1977e-01, PNorm = 34.8231, GNorm = 1.2280, lr_0 = 8.5461e-04
Validation prc-auc = 0.267394
Epoch 100
Validation prc-auc = 0.250071
Epoch 101
Validation prc-auc = 0.243390
Epoch 102
Validation prc-auc = 0.272014
Epoch 103
Validation prc-auc = 0.313599
Epoch 104
Loss = 5.8714e-01, PNorm = 34.9275, GNorm = 2.7089, lr_0 = 8.4730e-04
Validation prc-auc = 0.313798
Epoch 105
Validation prc-auc = 0.315660
Epoch 106
Validation prc-auc = 0.304441
Epoch 107
Validation prc-auc = 0.304128
Epoch 108
Validation prc-auc = 0.272559
Epoch 109
Loss = 5.2390e-01, PNorm = 35.0209, GNorm = 2.0624, lr_0 = 8.4006e-04
Validation prc-auc = 0.265565
Epoch 110
Validation prc-auc = 0.266824
Epoch 111
Validation prc-auc = 0.250457
Epoch 112
Validation prc-auc = 0.246098
Epoch 113
Validation prc-auc = 0.250775
Epoch 114
Loss = 5.3596e-01, PNorm = 35.1297, GNorm = 1.4228, lr_0 = 8.3288e-04
Validation prc-auc = 0.250831
Epoch 115
Validation prc-auc = 0.256167
Epoch 116
Validation prc-auc = 0.306782
Epoch 117
Validation prc-auc = 0.347687
Epoch 118
Validation prc-auc = 0.359868
Epoch 119
Loss = 5.6565e-01, PNorm = 35.2534, GNorm = 4.0075, lr_0 = 8.2576e-04
Validation prc-auc = 0.332321
Epoch 120
Validation prc-auc = 0.314369
Epoch 121
Validation prc-auc = 0.315134
Epoch 122
Validation prc-auc = 0.339097
Epoch 123
Validation prc-auc = 0.369847
Epoch 124
Loss = 5.7330e-01, PNorm = 35.3283, GNorm = 2.3152, lr_0 = 8.1870e-04
Validation prc-auc = 0.301277
Epoch 125
Validation prc-auc = 0.254916
Epoch 126
Validation prc-auc = 0.245581
Epoch 127
Validation prc-auc = 0.237063
Epoch 128
Validation prc-auc = 0.252357
Epoch 129
Loss = 5.3248e-01, PNorm = 35.4389, GNorm = 1.3703, lr_0 = 8.1170e-04
Validation prc-auc = 0.269626
Epoch 130
Validation prc-auc = 0.301471
Epoch 131
Validation prc-auc = 0.301365
Epoch 132
Validation prc-auc = 0.258072
Epoch 133
Validation prc-auc = 0.252627
Epoch 134
Loss = 5.3216e-01, PNorm = 35.5770, GNorm = 1.2673, lr_0 = 8.0476e-04
Validation prc-auc = 0.252994
Epoch 135
Validation prc-auc = 0.250338
Epoch 136
Validation prc-auc = 0.257332
Epoch 137
Validation prc-auc = 0.311465
Epoch 138
Validation prc-auc = 0.329546
Epoch 139
Loss = 5.3000e-01, PNorm = 35.7193, GNorm = 1.8832, lr_0 = 7.9788e-04
Validation prc-auc = 0.337402
Epoch 140
Validation prc-auc = 0.336332
Epoch 141
Validation prc-auc = 0.298009
Epoch 142
Validation prc-auc = 0.255387
Epoch 143
Validation prc-auc = 0.255436
Epoch 144
Loss = 5.0876e-01, PNorm = 35.8014, GNorm = 1.9966, lr_0 = 7.9106e-04
Validation prc-auc = 0.273005
Epoch 145
Validation prc-auc = 0.278289
Epoch 146
Validation prc-auc = 0.255023
Epoch 147
Validation prc-auc = 0.249893
Epoch 148
Validation prc-auc = 0.252744
Epoch 149
Loss = 5.8678e-01, PNorm = 35.8824, GNorm = 1.5983, lr_0 = 7.8430e-04
Validation prc-auc = 0.262795
Epoch 150
Validation prc-auc = 0.252602
Epoch 151
Validation prc-auc = 0.246031
Epoch 152
Validation prc-auc = 0.244827
Epoch 153
Validation prc-auc = 0.273510
Epoch 154
Loss = 5.2050e-01, PNorm = 35.9723, GNorm = 4.3002, lr_0 = 7.7759e-04
Validation prc-auc = 0.275248
Epoch 155
Validation prc-auc = 0.271903
Epoch 156
Validation prc-auc = 0.287140
Epoch 157
Validation prc-auc = 0.322538
Epoch 158
Validation prc-auc = 0.267621
Epoch 159
Loss = 5.4548e-01, PNorm = 36.0625, GNorm = 1.5707, lr_0 = 7.7095e-04
Validation prc-auc = 0.248842
Epoch 160
Validation prc-auc = 0.243937
Epoch 161
Validation prc-auc = 0.257816
Epoch 162
Validation prc-auc = 0.277394
Epoch 163
Validation prc-auc = 0.257206
Epoch 164
Loss = 5.3546e-01, PNorm = 36.1622, GNorm = 1.1973, lr_0 = 7.6436e-04
Validation prc-auc = 0.246610
Epoch 165
Validation prc-auc = 0.276378
Epoch 166
Validation prc-auc = 0.313904
Epoch 167
Validation prc-auc = 0.336579
Epoch 168
Validation prc-auc = 0.311275
Epoch 169
Loss = 5.1974e-01, PNorm = 36.2720, GNorm = 1.2105, lr_0 = 7.5782e-04
Validation prc-auc = 0.296498
Epoch 170
Validation prc-auc = 0.267706
Epoch 171
Validation prc-auc = 0.273230
Epoch 172
Validation prc-auc = 0.260966
Epoch 173
Validation prc-auc = 0.253201
Epoch 174
Loss = 5.2467e-01, PNorm = 36.3768, GNorm = 1.1825, lr_0 = 7.5134e-04
Validation prc-auc = 0.290499
Epoch 175
Validation prc-auc = 0.346926
Epoch 176
Validation prc-auc = 0.360864
Epoch 177
Validation prc-auc = 0.322458
Epoch 178
Validation prc-auc = 0.276010
Epoch 179
Loss = 5.2020e-01, PNorm = 36.4900, GNorm = 1.2374, lr_0 = 7.4492e-04
Validation prc-auc = 0.255374
Epoch 180
Validation prc-auc = 0.264402
Epoch 181
Validation prc-auc = 0.232935
Epoch 182
Validation prc-auc = 0.236941
Epoch 183
Validation prc-auc = 0.265400
Epoch 184
Loss = 5.1659e-01, PNorm = 36.6367, GNorm = 3.0486, lr_0 = 7.3855e-04
Validation prc-auc = 0.286089
Epoch 185
Validation prc-auc = 0.319431
Epoch 186
Validation prc-auc = 0.361616
Epoch 187
Validation prc-auc = 0.361755
Epoch 188
Validation prc-auc = 0.330303
Epoch 189
Loss = 4.8364e-01, PNorm = 36.7614, GNorm = 1.0130, lr_0 = 7.3224e-04
Validation prc-auc = 0.313736
Epoch 190
Validation prc-auc = 0.291104
Epoch 191
Validation prc-auc = 0.267352
Epoch 192
Validation prc-auc = 0.238117
Epoch 193
Validation prc-auc = 0.278374
Epoch 194
Loss = 5.3016e-01, PNorm = 36.8767, GNorm = 1.8657, lr_0 = 7.2598e-04
Validation prc-auc = 0.288481
Epoch 195
Validation prc-auc = 0.315314
Epoch 196
Validation prc-auc = 0.328710
Epoch 197
Validation prc-auc = 0.346570
Epoch 198
Validation prc-auc = 0.335101
Epoch 199
Loss = 5.2494e-01, PNorm = 36.9816, GNorm = 1.9158, lr_0 = 7.1977e-04
Validation prc-auc = 0.311357
Epoch 200
Validation prc-auc = 0.259071
Epoch 201
Validation prc-auc = 0.248168
Epoch 202
Validation prc-auc = 0.248279
Epoch 203
Validation prc-auc = 0.265493
Epoch 204
Loss = 5.2328e-01, PNorm = 37.0877, GNorm = 1.3421, lr_0 = 7.1362e-04
Validation prc-auc = 0.279687
Epoch 205
Validation prc-auc = 0.298471
Epoch 206
Validation prc-auc = 0.318321
Epoch 207
Validation prc-auc = 0.308221
Epoch 208
Validation prc-auc = 0.308524
Epoch 209
Loss = 4.8027e-01, PNorm = 37.1927, GNorm = 1.2222, lr_0 = 7.0752e-04
Validation prc-auc = 0.303031
Epoch 210
Validation prc-auc = 0.288618
Epoch 211
Validation prc-auc = 0.281146
Epoch 212
Validation prc-auc = 0.257407
Epoch 213
Validation prc-auc = 0.252626
Epoch 214
Loss = 5.4136e-01, PNorm = 37.2912, GNorm = 1.3204, lr_0 = 7.0147e-04
Validation prc-auc = 0.263429
Epoch 215
Validation prc-auc = 0.285105
Epoch 216
Validation prc-auc = 0.322620
Epoch 217
Validation prc-auc = 0.330475
Epoch 218
Validation prc-auc = 0.313417
Epoch 219
Loss = 5.6589e-01, PNorm = 37.4138, GNorm = 1.7739, lr_0 = 6.9548e-04
Validation prc-auc = 0.261269
Epoch 220
Validation prc-auc = 0.250623
Epoch 221
Validation prc-auc = 0.260916
Epoch 222
Validation prc-auc = 0.253034
Epoch 223
Validation prc-auc = 0.257952
Epoch 224
Loss = 5.3255e-01, PNorm = 37.5296, GNorm = 1.0800, lr_0 = 6.8953e-04
Validation prc-auc = 0.273924
Epoch 225
Validation prc-auc = 0.297738
Epoch 226
Validation prc-auc = 0.308667
Epoch 227
Validation prc-auc = 0.304527
Epoch 228
Validation prc-auc = 0.313085
Epoch 229
Loss = 5.1815e-01, PNorm = 37.6171, GNorm = 1.1272, lr_0 = 6.8364e-04
Validation prc-auc = 0.310799
Epoch 230
Validation prc-auc = 0.313068
Epoch 231
Validation prc-auc = 0.297383
Epoch 232
Validation prc-auc = 0.274467
Epoch 233
Validation prc-auc = 0.282113
Epoch 234
Loss = 5.2657e-01, PNorm = 37.6913, GNorm = 1.4773, lr_0 = 6.7779e-04
Validation prc-auc = 0.281749
Epoch 235
Validation prc-auc = 0.274243
Epoch 236
Validation prc-auc = 0.279118
Epoch 237
Validation prc-auc = 0.265645
Epoch 238
Validation prc-auc = 0.274027
Epoch 239
Loss = 4.4447e-01, PNorm = 37.7606, GNorm = 1.1572, lr_0 = 6.7200e-04
Validation prc-auc = 0.282581
Epoch 240
Validation prc-auc = 0.273278
Epoch 241
Validation prc-auc = 0.258514
Epoch 242
Validation prc-auc = 0.244527
Epoch 243
Validation prc-auc = 0.251321
Epoch 244
Loss = 4.8082e-01, PNorm = 37.8515, GNorm = 1.5123, lr_0 = 6.6625e-04
Validation prc-auc = 0.261680
Epoch 245
Validation prc-auc = 0.270340
Epoch 246
Validation prc-auc = 0.269627
Epoch 247
Validation prc-auc = 0.271744
Epoch 248
Validation prc-auc = 0.266552
Epoch 249
Loss = 5.1155e-01, PNorm = 37.9457, GNorm = 1.5005, lr_0 = 6.6056e-04
Validation prc-auc = 0.262808
Epoch 250
Validation prc-auc = 0.269672
Epoch 251
Validation prc-auc = 0.263393
Epoch 252
Validation prc-auc = 0.249706
Epoch 253
Validation prc-auc = 0.250027
Epoch 254
Loss = 5.1375e-01, PNorm = 38.0379, GNorm = 1.3708, lr_0 = 6.5491e-04
Validation prc-auc = 0.275861
Epoch 255
Validation prc-auc = 0.344164
Epoch 256
Validation prc-auc = 0.338981
Epoch 257
Validation prc-auc = 0.322196
Epoch 258
Validation prc-auc = 0.311407
Epoch 259
Loss = 4.8519e-01, PNorm = 38.1241, GNorm = 1.2333, lr_0 = 6.4931e-04
Validation prc-auc = 0.296089
Epoch 260
Validation prc-auc = 0.296111
Epoch 261
Validation prc-auc = 0.313364
Epoch 262
Validation prc-auc = 0.268754
Epoch 263
Validation prc-auc = 0.276469
Epoch 264
Loss = 5.1466e-01, PNorm = 38.1961, GNorm = 2.0971, lr_0 = 6.4376e-04
Validation prc-auc = 0.281854
Epoch 265
Validation prc-auc = 0.303459
Epoch 266
Validation prc-auc = 0.299475
Epoch 267
Validation prc-auc = 0.302445
Epoch 268
Validation prc-auc = 0.293025
Epoch 269
Loss = 5.4828e-01, PNorm = 38.2767, GNorm = 1.4606, lr_0 = 6.3826e-04
Validation prc-auc = 0.289464
Epoch 270
Validation prc-auc = 0.293690
Epoch 271
Validation prc-auc = 0.247170
Epoch 272
Validation prc-auc = 0.234395
Epoch 273
Validation prc-auc = 0.237227
Epoch 274
Loss = 5.3256e-01, PNorm = 38.3625, GNorm = 1.2881, lr_0 = 6.3280e-04
Validation prc-auc = 0.271019
Epoch 275
Validation prc-auc = 0.280315
Epoch 276
Validation prc-auc = 0.242136
Epoch 277
Validation prc-auc = 0.243132
Epoch 278
Validation prc-auc = 0.269839
Epoch 279
Loss = 5.5550e-01, PNorm = 38.5023, GNorm = 1.2482, lr_0 = 6.2739e-04
Validation prc-auc = 0.283141
Epoch 280
Validation prc-auc = 0.301703
Epoch 281
Validation prc-auc = 0.295430
Epoch 282
Validation prc-auc = 0.260940
Epoch 283
Validation prc-auc = 0.271706
Epoch 284
Loss = 5.1270e-01, PNorm = 38.6185, GNorm = 1.8692, lr_0 = 6.2203e-04
Validation prc-auc = 0.289058
Epoch 285
Validation prc-auc = 0.311608
Epoch 286
Validation prc-auc = 0.319643
Epoch 287
Validation prc-auc = 0.332381
Epoch 288
Validation prc-auc = 0.332329
Epoch 289
Loss = 5.2337e-01, PNorm = 38.7125, GNorm = 0.8180, lr_0 = 6.1671e-04
Validation prc-auc = 0.315409
Epoch 290
Validation prc-auc = 0.278975
Epoch 291
Validation prc-auc = 0.272434
Epoch 292
Validation prc-auc = 0.199088
Epoch 293
Validation prc-auc = 0.247119
Epoch 294
Loss = 5.3459e-01, PNorm = 38.8199, GNorm = 1.5619, lr_0 = 6.1144e-04
Validation prc-auc = 0.264634
Epoch 295
Validation prc-auc = 0.274059
Epoch 296
Validation prc-auc = 0.310189
Epoch 297
Validation prc-auc = 0.336171
Epoch 298
Validation prc-auc = 0.324666
Epoch 299
Loss = 6.0787e-01, PNorm = 38.9333, GNorm = 2.3387, lr_0 = 6.0621e-04
Validation prc-auc = 0.327068
Model 0 best validation prc-auc = 0.510486 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.443805
Ensemble test prc-auc = 0.443805
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456607
Epoch 1
Validation prc-auc = 0.459663
Epoch 2
Validation prc-auc = 0.463304
Epoch 3
Validation prc-auc = 0.461341
Epoch 4
Loss = 6.7180e-01, PNorm = 33.2249, GNorm = 2.0594, lr_0 = 6.5000e-04
Validation prc-auc = 0.463600
Epoch 5
Validation prc-auc = 0.462082
Epoch 6
Validation prc-auc = 0.481553
Epoch 7
Validation prc-auc = 0.505606
Epoch 8
Validation prc-auc = 0.461875
Epoch 9
Loss = 6.8795e-01, PNorm = 33.2730, GNorm = 3.5631, lr_0 = 9.9743e-04
Validation prc-auc = 0.426734
Epoch 10
Validation prc-auc = 0.336838
Epoch 11
Validation prc-auc = 0.403120
Epoch 12
Validation prc-auc = 0.484632
Epoch 13
Validation prc-auc = 0.471701
Epoch 14
Loss = 7.7244e-01, PNorm = 33.3571, GNorm = 6.9437, lr_0 = 9.8890e-04
Validation prc-auc = 0.477809
Epoch 15
Validation prc-auc = 0.430390
Epoch 16
Validation prc-auc = 0.306806
Epoch 17
Validation prc-auc = 0.178165
Epoch 18
Validation prc-auc = 0.303683
Epoch 19
Loss = 6.7581e-01, PNorm = 33.4505, GNorm = 5.3249, lr_0 = 9.8045e-04
Validation prc-auc = 0.347795
Epoch 20
Validation prc-auc = 0.287048
Epoch 21
Validation prc-auc = 0.309948
Epoch 22
Validation prc-auc = 0.303691
Epoch 23
Validation prc-auc = 0.361505
Epoch 24
Loss = 7.0754e-01, PNorm = 33.5626, GNorm = 10.6471, lr_0 = 9.7207e-04
Validation prc-auc = 0.428714
Epoch 25
Validation prc-auc = 0.443601
Epoch 26
Validation prc-auc = 0.456543
Epoch 27
Validation prc-auc = 0.498792
Epoch 28
Validation prc-auc = 0.436314
Epoch 29
Loss = 6.3551e-01, PNorm = 33.6623, GNorm = 3.1116, lr_0 = 9.6376e-04
Validation prc-auc = 0.388173
Epoch 30
Validation prc-auc = 0.387326
Epoch 31
Validation prc-auc = 0.429718
Epoch 32
Validation prc-auc = 0.430663
Epoch 33
Validation prc-auc = 0.406038
Epoch 34
Loss = 6.0300e-01, PNorm = 33.7451, GNorm = 3.7213, lr_0 = 9.5552e-04
Validation prc-auc = 0.396196
Epoch 35
Validation prc-auc = 0.277968
Epoch 36
Validation prc-auc = 0.326636
Epoch 37
Validation prc-auc = 0.372000
Epoch 38
Validation prc-auc = 0.411713
Epoch 39
Loss = 6.6861e-01, PNorm = 33.8404, GNorm = 10.8782, lr_0 = 9.4735e-04
Validation prc-auc = 0.311816
Epoch 40
Validation prc-auc = 0.312183
Epoch 41
Validation prc-auc = 0.304975
Epoch 42
Validation prc-auc = 0.280852
Epoch 43
Validation prc-auc = 0.279056
Epoch 44
Loss = 6.0080e-01, PNorm = 33.9437, GNorm = 1.8576, lr_0 = 9.3925e-04
Validation prc-auc = 0.250811
Epoch 45
Validation prc-auc = 0.256763
Epoch 46
Validation prc-auc = 0.339705
Epoch 47
Validation prc-auc = 0.286305
Epoch 48
Validation prc-auc = 0.300355
Epoch 49
Loss = 5.8935e-01, PNorm = 34.0239, GNorm = 5.3450, lr_0 = 9.3122e-04
Validation prc-auc = 0.292827
Epoch 50
Validation prc-auc = 0.267725
Epoch 51
Validation prc-auc = 0.273023
Epoch 52
Validation prc-auc = 0.292197
Epoch 53
Validation prc-auc = 0.301443
Epoch 54
Loss = 5.8490e-01, PNorm = 34.1420, GNorm = 5.0781, lr_0 = 9.2326e-04
Validation prc-auc = 0.376137
Epoch 55
Validation prc-auc = 0.423071
Epoch 56
Validation prc-auc = 0.324021
Epoch 57
Validation prc-auc = 0.294181
Epoch 58
Validation prc-auc = 0.305081
Epoch 59
Loss = 5.4008e-01, PNorm = 34.2359, GNorm = 3.1326, lr_0 = 9.1537e-04
Validation prc-auc = 0.329829
Epoch 60
Validation prc-auc = 0.375451
Epoch 61
Validation prc-auc = 0.376032
Epoch 62
Validation prc-auc = 0.374232
Epoch 63
Validation prc-auc = 0.384834
Epoch 64
Loss = 4.9748e-01, PNorm = 34.3264, GNorm = 5.4202, lr_0 = 9.0754e-04
Validation prc-auc = 0.331258
Epoch 65
Validation prc-auc = 0.303348
Epoch 66
Validation prc-auc = 0.292255
Epoch 67
Validation prc-auc = 0.307675
Epoch 68
Validation prc-auc = 0.289329
Epoch 69
Loss = 6.0490e-01, PNorm = 34.4154, GNorm = 4.8366, lr_0 = 8.9978e-04
Validation prc-auc = 0.329011
Epoch 70
Validation prc-auc = 0.368331
Epoch 71
Validation prc-auc = 0.407451
Epoch 72
Validation prc-auc = 0.398802
Epoch 73
Validation prc-auc = 0.396815
Epoch 74
Loss = 5.4204e-01, PNorm = 34.5062, GNorm = 2.8979, lr_0 = 8.9209e-04
Validation prc-auc = 0.381284
Epoch 75
Validation prc-auc = 0.359206
Epoch 76
Validation prc-auc = 0.308741
Epoch 77
Validation prc-auc = 0.340019
Epoch 78
Validation prc-auc = 0.190267
Epoch 79
Loss = 5.6852e-01, PNorm = 34.5950, GNorm = 1.6820, lr_0 = 8.8447e-04
Validation prc-auc = 0.292164
Epoch 80
Validation prc-auc = 0.339215
Epoch 81
Validation prc-auc = 0.414292
Epoch 82
Validation prc-auc = 0.492294
Epoch 83
Validation prc-auc = 0.440300
Epoch 84
Loss = 5.8256e-01, PNorm = 34.7249, GNorm = 2.9541, lr_0 = 8.7691e-04
Validation prc-auc = 0.437576
Epoch 85
Validation prc-auc = 0.446542
Epoch 86
Validation prc-auc = 0.363422
Epoch 87
Validation prc-auc = 0.304881
Epoch 88
Validation prc-auc = 0.240723
Epoch 89
Loss = 5.8743e-01, PNorm = 34.8246, GNorm = 1.6100, lr_0 = 8.6941e-04
Validation prc-auc = 0.214519
Epoch 90
Validation prc-auc = 0.268623
Epoch 91
Validation prc-auc = 0.337993
Epoch 92
Validation prc-auc = 0.437507
Epoch 93
Validation prc-auc = 0.428969
Epoch 94
Loss = 7.3816e-01, PNorm = 34.9827, GNorm = 2.0461, lr_0 = 8.6198e-04
Validation prc-auc = 0.472068
Epoch 95
Validation prc-auc = 0.475600
Epoch 96
Validation prc-auc = 0.371615
Epoch 97
Validation prc-auc = 0.315318
Epoch 98
Validation prc-auc = 0.287026
Epoch 99
Loss = 5.8179e-01, PNorm = 35.0717, GNorm = 1.3696, lr_0 = 8.5461e-04
Validation prc-auc = 0.309739
Epoch 100
Validation prc-auc = 0.273280
Epoch 101
Validation prc-auc = 0.249537
Epoch 102
Validation prc-auc = 0.245898
Epoch 103
Validation prc-auc = 0.269262
Epoch 104
Loss = 5.5758e-01, PNorm = 35.1860, GNorm = 2.3034, lr_0 = 8.4730e-04
Validation prc-auc = 0.333254
Epoch 105
Validation prc-auc = 0.323756
Epoch 106
Validation prc-auc = 0.315352
Epoch 107
Validation prc-auc = 0.317920
Epoch 108
Validation prc-auc = 0.331329
Epoch 109
Loss = 5.7312e-01, PNorm = 35.2773, GNorm = 1.1741, lr_0 = 8.4006e-04
Validation prc-auc = 0.318767
Epoch 110
Validation prc-auc = 0.269688
Epoch 111
Validation prc-auc = 0.240717
Epoch 112
Validation prc-auc = 0.242433
Epoch 113
Validation prc-auc = 0.265972
Epoch 114
Loss = 5.6998e-01, PNorm = 35.3696, GNorm = 1.4715, lr_0 = 8.3288e-04
Validation prc-auc = 0.273539
Epoch 115
Validation prc-auc = 0.269764
Epoch 116
Validation prc-auc = 0.287231
Epoch 117
Validation prc-auc = 0.307881
Epoch 118
Validation prc-auc = 0.315583
Epoch 119
Loss = 5.7337e-01, PNorm = 35.4875, GNorm = 2.3073, lr_0 = 8.2576e-04
Validation prc-auc = 0.315296
Epoch 120
Validation prc-auc = 0.302030
Epoch 121
Validation prc-auc = 0.296841
Epoch 122
Validation prc-auc = 0.284099
Epoch 123
Validation prc-auc = 0.251803
Epoch 124
Loss = 5.4324e-01, PNorm = 35.5973, GNorm = 1.5682, lr_0 = 8.1870e-04
Validation prc-auc = 0.237796
Epoch 125
Validation prc-auc = 0.243493
Epoch 126
Validation prc-auc = 0.267643
Epoch 127
Validation prc-auc = 0.268969
Epoch 128
Validation prc-auc = 0.267074
Epoch 129
Loss = 5.6022e-01, PNorm = 35.7712, GNorm = 1.5439, lr_0 = 8.1170e-04
Validation prc-auc = 0.260615
Epoch 130
Validation prc-auc = 0.241755
Epoch 131
Validation prc-auc = 0.245412
Epoch 132
Validation prc-auc = 0.257589
Epoch 133
Validation prc-auc = 0.257995
Epoch 134
Loss = 5.1034e-01, PNorm = 35.8983, GNorm = 1.1756, lr_0 = 8.0476e-04
Validation prc-auc = 0.264839
Epoch 135
Validation prc-auc = 0.272488
Epoch 136
Validation prc-auc = 0.300006
Epoch 137
Validation prc-auc = 0.297683
Epoch 138
Validation prc-auc = 0.304556
Epoch 139
Loss = 5.1095e-01, PNorm = 36.0012, GNorm = 1.4615, lr_0 = 7.9788e-04
Validation prc-auc = 0.314173
Epoch 140
Validation prc-auc = 0.273568
Epoch 141
Validation prc-auc = 0.254908
Epoch 142
Validation prc-auc = 0.242974
Epoch 143
Validation prc-auc = 0.243229
Epoch 144
Loss = 5.0505e-01, PNorm = 36.1068, GNorm = 1.2625, lr_0 = 7.9106e-04
Validation prc-auc = 0.265945
Epoch 145
Validation prc-auc = 0.277336
Epoch 146
Validation prc-auc = 0.283181
Epoch 147
Validation prc-auc = 0.290161
Epoch 148
Validation prc-auc = 0.297087
Epoch 149
Loss = 5.3718e-01, PNorm = 36.2170, GNorm = 1.2236, lr_0 = 7.8430e-04
Validation prc-auc = 0.308259
Epoch 150
Validation prc-auc = 0.298228
Epoch 151
Validation prc-auc = 0.251173
Epoch 152
Validation prc-auc = 0.240306
Epoch 153
Validation prc-auc = 0.250901
Epoch 154
Loss = 4.6535e-01, PNorm = 36.3099, GNorm = 1.1246, lr_0 = 7.7759e-04
Validation prc-auc = 0.266889
Epoch 155
Validation prc-auc = 0.277428
Epoch 156
Validation prc-auc = 0.279705
Epoch 157
Validation prc-auc = 0.284310
Epoch 158
Validation prc-auc = 0.260729
Epoch 159
Loss = 5.8169e-01, PNorm = 36.4075, GNorm = 1.6368, lr_0 = 7.7095e-04
Validation prc-auc = 0.251930
Epoch 160
Validation prc-auc = 0.251878
Epoch 161
Validation prc-auc = 0.262224
Epoch 162
Validation prc-auc = 0.254570
Epoch 163
Validation prc-auc = 0.239054
Epoch 164
Loss = 5.5429e-01, PNorm = 36.5009, GNorm = 3.0229, lr_0 = 7.6436e-04
Validation prc-auc = 0.244220
Epoch 165
Validation prc-auc = 0.272808
Epoch 166
Validation prc-auc = 0.298715
Epoch 167
Validation prc-auc = 0.295696
Epoch 168
Validation prc-auc = 0.278139
Epoch 169
Loss = 5.0303e-01, PNorm = 36.5899, GNorm = 1.4591, lr_0 = 7.5782e-04
Validation prc-auc = 0.258620
Epoch 170
Validation prc-auc = 0.270315
Epoch 171
Validation prc-auc = 0.252523
Epoch 172
Validation prc-auc = 0.252244
Epoch 173
Validation prc-auc = 0.258674
Epoch 174
Loss = 5.5272e-01, PNorm = 36.6912, GNorm = 1.7774, lr_0 = 7.5134e-04
Validation prc-auc = 0.267661
Epoch 175
Validation prc-auc = 0.267986
Epoch 176
Validation prc-auc = 0.271162
Epoch 177
Validation prc-auc = 0.265923
Epoch 178
Validation prc-auc = 0.287568
Epoch 179
Loss = 5.2524e-01, PNorm = 36.8170, GNorm = 1.3037, lr_0 = 7.4492e-04
Validation prc-auc = 0.270789
Epoch 180
Validation prc-auc = 0.265751
Epoch 181
Validation prc-auc = 0.250523
Epoch 182
Validation prc-auc = 0.250570
Epoch 183
Validation prc-auc = 0.250078
Epoch 184
Loss = 5.2092e-01, PNorm = 36.9354, GNorm = 1.3706, lr_0 = 7.3855e-04
Validation prc-auc = 0.270221
Epoch 185
Validation prc-auc = 0.300846
Epoch 186
Validation prc-auc = 0.289753
Epoch 187
Validation prc-auc = 0.305164
Epoch 188
Validation prc-auc = 0.287983
Epoch 189
Loss = 5.2472e-01, PNorm = 37.0583, GNorm = 1.0705, lr_0 = 7.3224e-04
Validation prc-auc = 0.262109
Epoch 190
Validation prc-auc = 0.248751
Epoch 191
Validation prc-auc = 0.253657
Epoch 192
Validation prc-auc = 0.299410
Epoch 193
Validation prc-auc = 0.313967
Epoch 194
Loss = 4.8955e-01, PNorm = 37.2028, GNorm = 1.3430, lr_0 = 7.2598e-04
Validation prc-auc = 0.279849
Epoch 195
Validation prc-auc = 0.244648
Epoch 196
Validation prc-auc = 0.240065
Epoch 197
Validation prc-auc = 0.248247
Epoch 198
Validation prc-auc = 0.271387
Epoch 199
Loss = 5.3276e-01, PNorm = 37.3442, GNorm = 1.2145, lr_0 = 7.1977e-04
Validation prc-auc = 0.316532
Epoch 200
Validation prc-auc = 0.305457
Epoch 201
Validation prc-auc = 0.290612
Epoch 202
Validation prc-auc = 0.278031
Epoch 203
Validation prc-auc = 0.271922
Epoch 204
Loss = 4.9251e-01, PNorm = 37.4544, GNorm = 2.5167, lr_0 = 7.1362e-04
Validation prc-auc = 0.285675
Epoch 205
Validation prc-auc = 0.287003
Epoch 206
Validation prc-auc = 0.278367
Epoch 207
Validation prc-auc = 0.276573
Epoch 208
Validation prc-auc = 0.272239
Epoch 209
Loss = 4.9956e-01, PNorm = 37.5465, GNorm = 1.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.270217
Epoch 210
Validation prc-auc = 0.274709
Epoch 211
Validation prc-auc = 0.280921
Epoch 212
Validation prc-auc = 0.277947
Epoch 213
Validation prc-auc = 0.291560
Epoch 214
Loss = 4.9116e-01, PNorm = 37.6344, GNorm = 1.8647, lr_0 = 7.0147e-04
Validation prc-auc = 0.306850
Epoch 215
Validation prc-auc = 0.298458
Epoch 216
Validation prc-auc = 0.289146
Epoch 217
Validation prc-auc = 0.273864
Epoch 218
Validation prc-auc = 0.251841
Epoch 219
Loss = 5.1313e-01, PNorm = 37.7039, GNorm = 1.2640, lr_0 = 6.9548e-04
Validation prc-auc = 0.245014
Epoch 220
Validation prc-auc = 0.247674
Epoch 221
Validation prc-auc = 0.270657
Epoch 222
Validation prc-auc = 0.289105
Epoch 223
Validation prc-auc = 0.278392
Epoch 224
Loss = 5.7916e-01, PNorm = 37.7945, GNorm = 2.4843, lr_0 = 6.8953e-04
Validation prc-auc = 0.277524
Epoch 225
Validation prc-auc = 0.280330
Epoch 226
Validation prc-auc = 0.293789
Epoch 227
Validation prc-auc = 0.269829
Epoch 228
Validation prc-auc = 0.261180
Epoch 229
Loss = 5.0107e-01, PNorm = 37.8902, GNorm = 1.1228, lr_0 = 6.8364e-04
Validation prc-auc = 0.256145
Epoch 230
Validation prc-auc = 0.255922
Epoch 231
Validation prc-auc = 0.278283
Epoch 232
Validation prc-auc = 0.270279
Epoch 233
Validation prc-auc = 0.259122
Epoch 234
Loss = 5.2714e-01, PNorm = 37.9992, GNorm = 1.1626, lr_0 = 6.7779e-04
Validation prc-auc = 0.256001
Epoch 235
Validation prc-auc = 0.289078
Epoch 236
Validation prc-auc = 0.296574
Epoch 237
Validation prc-auc = 0.270435
Epoch 238
Validation prc-auc = 0.263158
Epoch 239
Loss = 5.1560e-01, PNorm = 38.0913, GNorm = 0.9757, lr_0 = 6.7200e-04
Validation prc-auc = 0.263036
Epoch 240
Validation prc-auc = 0.270147
Epoch 241
Validation prc-auc = 0.296223
Epoch 242
Validation prc-auc = 0.301777
Epoch 243
Validation prc-auc = 0.305033
Epoch 244
Loss = 4.9605e-01, PNorm = 38.1926, GNorm = 1.1382, lr_0 = 6.6625e-04
Validation prc-auc = 0.313360
Epoch 245
Validation prc-auc = 0.332664
Epoch 246
Validation prc-auc = 0.330617
Epoch 247
Validation prc-auc = 0.305343
Epoch 248
Validation prc-auc = 0.306867
Epoch 249
Loss = 5.0049e-01, PNorm = 38.2726, GNorm = 1.1215, lr_0 = 6.6056e-04
Validation prc-auc = 0.296301
Epoch 250
Validation prc-auc = 0.290549
Epoch 251
Validation prc-auc = 0.286689
Epoch 252
Validation prc-auc = 0.285872
Epoch 253
Validation prc-auc = 0.275425
Epoch 254
Loss = 4.7154e-01, PNorm = 38.3458, GNorm = 1.1635, lr_0 = 6.5491e-04
Validation prc-auc = 0.283135
Epoch 255
Validation prc-auc = 0.274015
Epoch 256
Validation prc-auc = 0.270643
Epoch 257
Validation prc-auc = 0.267534
Epoch 258
Validation prc-auc = 0.272715
Epoch 259
Loss = 5.2477e-01, PNorm = 38.4466, GNorm = 1.0384, lr_0 = 6.4931e-04
Validation prc-auc = 0.296362
Epoch 260
Validation prc-auc = 0.311975
Epoch 261
Validation prc-auc = 0.329323
Epoch 262
Validation prc-auc = 0.323096
Epoch 263
Validation prc-auc = 0.330905
Epoch 264
Loss = 5.7005e-01, PNorm = 38.5516, GNorm = 1.4248, lr_0 = 6.4376e-04
Validation prc-auc = 0.343590
Epoch 265
Validation prc-auc = 0.342294
Epoch 266
Validation prc-auc = 0.319917
Epoch 267
Validation prc-auc = 0.270241
Epoch 268
Validation prc-auc = 0.263018
Epoch 269
Loss = 5.2346e-01, PNorm = 38.6424, GNorm = 2.0656, lr_0 = 6.3826e-04
Validation prc-auc = 0.269354
Epoch 270
Validation prc-auc = 0.284660
Epoch 271
Validation prc-auc = 0.304078
Epoch 272
Validation prc-auc = 0.287466
Epoch 273
Validation prc-auc = 0.284547
Epoch 274
Loss = 5.1269e-01, PNorm = 38.7521, GNorm = 1.7661, lr_0 = 6.3280e-04
Validation prc-auc = 0.263554
Epoch 275
Validation prc-auc = 0.263437
Epoch 276
Validation prc-auc = 0.263194
Epoch 277
Validation prc-auc = 0.258584
Epoch 278
Validation prc-auc = 0.282959
Epoch 279
Loss = 4.9127e-01, PNorm = 38.8686, GNorm = 1.0325, lr_0 = 6.2739e-04
Validation prc-auc = 0.293425
Epoch 280
Validation prc-auc = 0.295867
Epoch 281
Validation prc-auc = 0.293722
Epoch 282
Validation prc-auc = 0.286170
Epoch 283
Validation prc-auc = 0.282798
Epoch 284
Loss = 5.1776e-01, PNorm = 38.9598, GNorm = 1.2792, lr_0 = 6.2203e-04
Validation prc-auc = 0.263357
Epoch 285
Validation prc-auc = 0.260099
Epoch 286
Validation prc-auc = 0.182685
Epoch 287
Validation prc-auc = 0.189415
Epoch 288
Validation prc-auc = 0.271694
Epoch 289
Loss = 4.6860e-01, PNorm = 39.0894, GNorm = 1.0480, lr_0 = 6.1671e-04
Validation prc-auc = 0.263267
Epoch 290
Validation prc-auc = 0.262070
Epoch 291
Validation prc-auc = 0.265989
Epoch 292
Validation prc-auc = 0.274224
Epoch 293
Validation prc-auc = 0.281883
Epoch 294
Loss = 5.6222e-01, PNorm = 39.2047, GNorm = 1.0955, lr_0 = 6.1144e-04
Validation prc-auc = 0.262312
Epoch 295
Validation prc-auc = 0.262399
Epoch 296
Validation prc-auc = 0.243802
Epoch 297
Validation prc-auc = 0.258799
Epoch 298
Validation prc-auc = 0.262588
Epoch 299
Loss = 4.8743e-01, PNorm = 39.3283, GNorm = 0.9608, lr_0 = 6.0621e-04
Validation prc-auc = 0.274954
Model 0 best validation prc-auc = 0.505606 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427474
Ensemble test prc-auc = 0.427474
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459790
Epoch 2
Validation prc-auc = 0.460231
Epoch 3
Validation prc-auc = 0.460391
Epoch 4
Loss = 7.5118e-01, PNorm = 33.2255, GNorm = 3.6942, lr_0 = 6.5000e-04
Validation prc-auc = 0.489895
Epoch 5
Validation prc-auc = 0.460658
Epoch 6
Validation prc-auc = 0.461002
Epoch 7
Validation prc-auc = 0.367813
Epoch 8
Validation prc-auc = 0.301685
Epoch 9
Loss = 6.7786e-01, PNorm = 33.2711, GNorm = 2.3928, lr_0 = 9.9743e-04
Validation prc-auc = 0.300672
Epoch 10
Validation prc-auc = 0.476283
Epoch 11
Validation prc-auc = 0.446956
Epoch 12
Validation prc-auc = 0.500815
Epoch 13
Validation prc-auc = 0.469583
Epoch 14
Loss = 7.0908e-01, PNorm = 33.3589, GNorm = 8.5263, lr_0 = 9.8890e-04
Validation prc-auc = 0.442580
Epoch 15
Validation prc-auc = 0.482053
Epoch 16
Validation prc-auc = 0.415444
Epoch 17
Validation prc-auc = 0.292584
Epoch 18
Validation prc-auc = 0.292937
Epoch 19
Loss = 6.9466e-01, PNorm = 33.4508, GNorm = 11.6490, lr_0 = 9.8045e-04
Validation prc-auc = 0.292194
Epoch 20
Validation prc-auc = 0.288707
Epoch 21
Validation prc-auc = 0.322676
Epoch 22
Validation prc-auc = 0.304310
Epoch 23
Validation prc-auc = 0.305659
Epoch 24
Loss = 6.3181e-01, PNorm = 33.5654, GNorm = 10.3208, lr_0 = 9.7207e-04
Validation prc-auc = 0.445590
Epoch 25
Validation prc-auc = 0.500304
Epoch 26
Validation prc-auc = 0.444958
Epoch 27
Validation prc-auc = 0.449561
Epoch 28
Validation prc-auc = 0.468799
Epoch 29
Loss = 6.3189e-01, PNorm = 33.6432, GNorm = 3.3289, lr_0 = 9.6376e-04
Validation prc-auc = 0.394406
Epoch 30
Validation prc-auc = 0.292235
Epoch 31
Validation prc-auc = 0.313957
Epoch 32
Validation prc-auc = 0.320365
Epoch 33
Validation prc-auc = 0.297202
Epoch 34
Loss = 6.5073e-01, PNorm = 33.7173, GNorm = 4.9496, lr_0 = 9.5552e-04
Validation prc-auc = 0.376428
Epoch 35
Validation prc-auc = 0.426661
Epoch 36
Validation prc-auc = 0.440219
Epoch 37
Validation prc-auc = 0.393448
Epoch 38
Validation prc-auc = 0.365518
Epoch 39
Loss = 7.3277e-01, PNorm = 33.7964, GNorm = 8.6506, lr_0 = 9.4735e-04
Validation prc-auc = 0.302038
Epoch 40
Validation prc-auc = 0.291223
Epoch 41
Validation prc-auc = 0.326114
Epoch 42
Validation prc-auc = 0.384878
Epoch 43
Validation prc-auc = 0.297729
Epoch 44
Loss = 7.4108e-01, PNorm = 33.9041, GNorm = 8.5943, lr_0 = 9.3925e-04
Validation prc-auc = 0.291914
Epoch 45
Validation prc-auc = 0.269773
Epoch 46
Validation prc-auc = 0.308823
Epoch 47
Validation prc-auc = 0.298819
Epoch 48
Validation prc-auc = 0.383431
Epoch 49
Loss = 6.1455e-01, PNorm = 34.0209, GNorm = 2.5718, lr_0 = 9.3122e-04
Validation prc-auc = 0.437151
Epoch 50
Validation prc-auc = 0.460584
Epoch 51
Validation prc-auc = 0.448288
Epoch 52
Validation prc-auc = 0.453759
Epoch 53
Validation prc-auc = 0.405304
Epoch 54
Loss = 5.3139e-01, PNorm = 34.1059, GNorm = 3.3824, lr_0 = 9.2326e-04
Validation prc-auc = 0.365484
Epoch 55
Validation prc-auc = 0.319542
Epoch 56
Validation prc-auc = 0.307506
Epoch 57
Validation prc-auc = 0.300343
Epoch 58
Validation prc-auc = 0.322680
Epoch 59
Loss = 5.4613e-01, PNorm = 34.1868, GNorm = 4.5883, lr_0 = 9.1537e-04
Validation prc-auc = 0.327396
Epoch 60
Validation prc-auc = 0.309495
Epoch 61
Validation prc-auc = 0.308338
Epoch 62
Validation prc-auc = 0.327453
Epoch 63
Validation prc-auc = 0.354416
Epoch 64
Loss = 5.5905e-01, PNorm = 34.2922, GNorm = 2.2381, lr_0 = 9.0754e-04
Validation prc-auc = 0.316486
Epoch 65
Validation prc-auc = 0.289110
Epoch 66
Validation prc-auc = 0.291387
Epoch 67
Validation prc-auc = 0.327404
Epoch 68
Validation prc-auc = 0.313758
Epoch 69
Loss = 5.1118e-01, PNorm = 34.4103, GNorm = 4.4833, lr_0 = 8.9978e-04
Validation prc-auc = 0.331919
Epoch 70
Validation prc-auc = 0.372983
Epoch 71
Validation prc-auc = 0.383047
Epoch 72
Validation prc-auc = 0.366684
Epoch 73
Validation prc-auc = 0.394401
Epoch 74
Loss = 4.7944e-01, PNorm = 34.5187, GNorm = 1.7289, lr_0 = 8.9209e-04
Validation prc-auc = 0.456371
Epoch 75
Validation prc-auc = 0.445561
Epoch 76
Validation prc-auc = 0.316634
Epoch 77
Validation prc-auc = 0.296617
Epoch 78
Validation prc-auc = 0.241806
Epoch 79
Loss = 5.9682e-01, PNorm = 34.5867, GNorm = 2.4298, lr_0 = 8.8447e-04
Validation prc-auc = 0.239348
Epoch 80
Validation prc-auc = 0.254708
Epoch 81
Validation prc-auc = 0.369258
Epoch 82
Validation prc-auc = 0.365444
Epoch 83
Validation prc-auc = 0.392875
Epoch 84
Loss = 6.6722e-01, PNorm = 34.6961, GNorm = 4.4848, lr_0 = 8.7691e-04
Validation prc-auc = 0.312990
Epoch 85
Validation prc-auc = 0.328208
Epoch 86
Validation prc-auc = 0.259422
Epoch 87
Validation prc-auc = 0.237510
Epoch 88
Validation prc-auc = 0.243740
Epoch 89
Loss = 5.5867e-01, PNorm = 34.8188, GNorm = 2.4327, lr_0 = 8.6941e-04
Validation prc-auc = 0.320474
Epoch 90
Validation prc-auc = 0.352920
Epoch 91
Validation prc-auc = 0.401433
Epoch 92
Validation prc-auc = 0.362272
Epoch 93
Validation prc-auc = 0.311527
Epoch 94
Loss = 5.2005e-01, PNorm = 34.9302, GNorm = 1.9525, lr_0 = 8.6198e-04
Validation prc-auc = 0.325251
Epoch 95
Validation prc-auc = 0.277701
Epoch 96
Validation prc-auc = 0.245785
Epoch 97
Validation prc-auc = 0.240101
Epoch 98
Validation prc-auc = 0.240816
Epoch 99
Loss = 5.6259e-01, PNorm = 35.0201, GNorm = 2.1038, lr_0 = 8.5461e-04
Validation prc-auc = 0.244295
Epoch 100
Validation prc-auc = 0.248625
Epoch 101
Validation prc-auc = 0.245562
Epoch 102
Validation prc-auc = 0.239352
Epoch 103
Validation prc-auc = 0.241390
Epoch 104
Loss = 5.3664e-01, PNorm = 35.1298, GNorm = 1.3019, lr_0 = 8.4730e-04
Validation prc-auc = 0.283346
Epoch 105
Validation prc-auc = 0.301374
Epoch 106
Validation prc-auc = 0.262380
Epoch 107
Validation prc-auc = 0.247057
Epoch 108
Validation prc-auc = 0.254169
Epoch 109
Loss = 5.7158e-01, PNorm = 35.2296, GNorm = 1.6857, lr_0 = 8.4006e-04
Validation prc-auc = 0.253760
Epoch 110
Validation prc-auc = 0.243704
Epoch 111
Validation prc-auc = 0.246333
Epoch 112
Validation prc-auc = 0.241664
Epoch 113
Validation prc-auc = 0.267699
Epoch 114
Loss = 5.3184e-01, PNorm = 35.3295, GNorm = 1.6949, lr_0 = 8.3288e-04
Validation prc-auc = 0.278717
Epoch 115
Validation prc-auc = 0.268684
Epoch 116
Validation prc-auc = 0.245606
Epoch 117
Validation prc-auc = 0.251266
Epoch 118
Validation prc-auc = 0.264477
Epoch 119
Loss = 5.5193e-01, PNorm = 35.4184, GNorm = 2.8007, lr_0 = 8.2576e-04
Validation prc-auc = 0.281023
Epoch 120
Validation prc-auc = 0.256667
Epoch 121
Validation prc-auc = 0.255586
Epoch 122
Validation prc-auc = 0.275341
Epoch 123
Validation prc-auc = 0.276485
Epoch 124
Loss = 5.1522e-01, PNorm = 35.5064, GNorm = 1.2181, lr_0 = 8.1870e-04
Validation prc-auc = 0.266899
Epoch 125
Validation prc-auc = 0.276384
Epoch 126
Validation prc-auc = 0.274011
Epoch 127
Validation prc-auc = 0.276023
Epoch 128
Validation prc-auc = 0.263794
Epoch 129
Loss = 5.0931e-01, PNorm = 35.5969, GNorm = 1.2267, lr_0 = 8.1170e-04
Validation prc-auc = 0.260349
Epoch 130
Validation prc-auc = 0.265016
Epoch 131
Validation prc-auc = 0.294024
Epoch 132
Validation prc-auc = 0.308402
Epoch 133
Validation prc-auc = 0.307265
Epoch 134
Loss = 5.6200e-01, PNorm = 35.6730, GNorm = 1.6127, lr_0 = 8.0476e-04
Validation prc-auc = 0.315630
Epoch 135
Validation prc-auc = 0.327934
Epoch 136
Validation prc-auc = 0.332728
Epoch 137
Validation prc-auc = 0.321600
Epoch 138
Validation prc-auc = 0.288424
Epoch 139
Loss = 4.7964e-01, PNorm = 35.7333, GNorm = 1.1070, lr_0 = 7.9788e-04
Validation prc-auc = 0.294413
Epoch 140
Validation prc-auc = 0.283692
Epoch 141
Validation prc-auc = 0.275194
Epoch 142
Validation prc-auc = 0.261364
Epoch 143
Validation prc-auc = 0.251234
Epoch 144
Loss = 5.5516e-01, PNorm = 35.8166, GNorm = 1.1195, lr_0 = 7.9106e-04
Validation prc-auc = 0.286812
Epoch 145
Validation prc-auc = 0.308685
Epoch 146
Validation prc-auc = 0.321263
Epoch 147
Validation prc-auc = 0.331974
Epoch 148
Validation prc-auc = 0.307940
Epoch 149
Loss = 5.2955e-01, PNorm = 35.9187, GNorm = 1.4927, lr_0 = 7.8430e-04
Validation prc-auc = 0.282070
Epoch 150
Validation prc-auc = 0.269813
Epoch 151
Validation prc-auc = 0.201682
Epoch 152
Validation prc-auc = 0.197634
Epoch 153
Validation prc-auc = 0.257119
Epoch 154
Loss = 5.2837e-01, PNorm = 36.0477, GNorm = 2.6329, lr_0 = 7.7759e-04
Validation prc-auc = 0.283663
Epoch 155
Validation prc-auc = 0.353209
Epoch 156
Validation prc-auc = 0.355595
Epoch 157
Validation prc-auc = 0.341471
Epoch 158
Validation prc-auc = 0.321055
Epoch 159
Loss = 5.3933e-01, PNorm = 36.1726, GNorm = 1.4387, lr_0 = 7.7095e-04
Validation prc-auc = 0.290469
Epoch 160
Validation prc-auc = 0.287628
Epoch 161
Validation prc-auc = 0.258615
Epoch 162
Validation prc-auc = 0.260137
Epoch 163
Validation prc-auc = 0.272170
Epoch 164
Loss = 5.2421e-01, PNorm = 36.2864, GNorm = 1.5076, lr_0 = 7.6436e-04
Validation prc-auc = 0.304728
Epoch 165
Validation prc-auc = 0.331503
Epoch 166
Validation prc-auc = 0.278692
Epoch 167
Validation prc-auc = 0.242769
Epoch 168
Validation prc-auc = 0.261286
Epoch 169
Loss = 5.0783e-01, PNorm = 36.3978, GNorm = 1.1453, lr_0 = 7.5782e-04
Validation prc-auc = 0.322569
Epoch 170
Validation prc-auc = 0.320383
Epoch 171
Validation prc-auc = 0.260695
Epoch 172
Validation prc-auc = 0.242849
Epoch 173
Validation prc-auc = 0.250270
Epoch 174
Loss = 5.7612e-01, PNorm = 36.5073, GNorm = 1.9280, lr_0 = 7.5134e-04
Validation prc-auc = 0.243281
Epoch 175
Validation prc-auc = 0.292214
Epoch 176
Validation prc-auc = 0.297686
Epoch 177
Validation prc-auc = 0.315556
Epoch 178
Validation prc-auc = 0.324454
Epoch 179
Loss = 5.9443e-01, PNorm = 36.6400, GNorm = 2.1024, lr_0 = 7.4492e-04
Validation prc-auc = 0.327781
Epoch 180
Validation prc-auc = 0.275556
Epoch 181
Validation prc-auc = 0.260047
Epoch 182
Validation prc-auc = 0.283924
Epoch 183
Validation prc-auc = 0.321188
Epoch 184
Loss = 5.6691e-01, PNorm = 36.7602, GNorm = 1.5494, lr_0 = 7.3855e-04
Validation prc-auc = 0.299515
Epoch 185
Validation prc-auc = 0.295163
Epoch 186
Validation prc-auc = 0.313435
Epoch 187
Validation prc-auc = 0.322989
Epoch 188
Validation prc-auc = 0.301308
Epoch 189
Loss = 4.6894e-01, PNorm = 36.8662, GNorm = 2.3029, lr_0 = 7.3224e-04
Validation prc-auc = 0.299508
Epoch 190
Validation prc-auc = 0.307277
Epoch 191
Validation prc-auc = 0.307416
Epoch 192
Validation prc-auc = 0.315123
Epoch 193
Validation prc-auc = 0.331408
Epoch 194
Loss = 4.9357e-01, PNorm = 36.9592, GNorm = 2.5014, lr_0 = 7.2598e-04
Validation prc-auc = 0.294774
Epoch 195
Validation prc-auc = 0.261131
Epoch 196
Validation prc-auc = 0.254151
Epoch 197
Validation prc-auc = 0.273117
Epoch 198
Validation prc-auc = 0.312137
Epoch 199
Loss = 5.1122e-01, PNorm = 37.0735, GNorm = 1.5277, lr_0 = 7.1977e-04
Validation prc-auc = 0.326295
Epoch 200
Validation prc-auc = 0.322296
Epoch 201
Validation prc-auc = 0.323118
Epoch 202
Validation prc-auc = 0.323390
Epoch 203
Validation prc-auc = 0.335848
Epoch 204
Loss = 6.0052e-01, PNorm = 37.1689, GNorm = 1.1324, lr_0 = 7.1362e-04
Validation prc-auc = 0.358267
Epoch 205
Validation prc-auc = 0.302893
Epoch 206
Validation prc-auc = 0.263589
Epoch 207
Validation prc-auc = 0.248490
Epoch 208
Validation prc-auc = 0.255803
Epoch 209
Loss = 4.9831e-01, PNorm = 37.2614, GNorm = 2.0528, lr_0 = 7.0752e-04
Validation prc-auc = 0.298054
Epoch 210
Validation prc-auc = 0.331860
Epoch 211
Validation prc-auc = 0.322829
Epoch 212
Validation prc-auc = 0.294764
Epoch 213
Validation prc-auc = 0.265438
Epoch 214
Loss = 5.2281e-01, PNorm = 37.3596, GNorm = 1.2433, lr_0 = 7.0147e-04
Validation prc-auc = 0.256701
Epoch 215
Validation prc-auc = 0.269375
Epoch 216
Validation prc-auc = 0.263826
Epoch 217
Validation prc-auc = 0.264525
Epoch 218
Validation prc-auc = 0.256207
Epoch 219
Loss = 5.0751e-01, PNorm = 37.4599, GNorm = 1.5548, lr_0 = 6.9548e-04
Validation prc-auc = 0.276467
Epoch 220
Validation prc-auc = 0.312742
Epoch 221
Validation prc-auc = 0.348145
Epoch 222
Validation prc-auc = 0.338307
Epoch 223
Validation prc-auc = 0.299078
Epoch 224
Loss = 5.6158e-01, PNorm = 37.5473, GNorm = 1.4521, lr_0 = 6.8953e-04
Validation prc-auc = 0.244932
Epoch 225
Validation prc-auc = 0.204485
Epoch 226
Validation prc-auc = 0.151213
Epoch 227
Validation prc-auc = 0.272507
Epoch 228
Validation prc-auc = 0.275296
Epoch 229
Loss = 4.8616e-01, PNorm = 37.6671, GNorm = 1.6011, lr_0 = 6.8364e-04
Validation prc-auc = 0.279904
Epoch 230
Validation prc-auc = 0.320446
Epoch 231
Validation prc-auc = 0.330763
Epoch 232
Validation prc-auc = 0.354061
Epoch 233
Validation prc-auc = 0.335478
Epoch 234
Loss = 5.5696e-01, PNorm = 37.7621, GNorm = 1.3265, lr_0 = 6.7779e-04
Validation prc-auc = 0.287264
Epoch 235
Validation prc-auc = 0.254399
Epoch 236
Validation prc-auc = 0.259037
Epoch 237
Validation prc-auc = 0.264353
Epoch 238
Validation prc-auc = 0.271602
Epoch 239
Loss = 4.9705e-01, PNorm = 37.8444, GNorm = 1.2805, lr_0 = 6.7200e-04
Validation prc-auc = 0.302698
Epoch 240
Validation prc-auc = 0.323302
Epoch 241
Validation prc-auc = 0.318387
Epoch 242
Validation prc-auc = 0.312920
Epoch 243
Validation prc-auc = 0.288370
Epoch 244
Loss = 4.9250e-01, PNorm = 37.9153, GNorm = 1.2613, lr_0 = 6.6625e-04
Validation prc-auc = 0.263612
Epoch 245
Validation prc-auc = 0.252398
Epoch 246
Validation prc-auc = 0.264225
Epoch 247
Validation prc-auc = 0.285892
Epoch 248
Validation prc-auc = 0.292543
Epoch 249
Loss = 4.7775e-01, PNorm = 38.0061, GNorm = 2.2813, lr_0 = 6.6056e-04
Validation prc-auc = 0.307244
Epoch 250
Validation prc-auc = 0.297806
Epoch 251
Validation prc-auc = 0.275080
Epoch 252
Validation prc-auc = 0.264948
Epoch 253
Validation prc-auc = 0.262633
Epoch 254
Loss = 5.1958e-01, PNorm = 38.1112, GNorm = 1.3719, lr_0 = 6.5491e-04
Validation prc-auc = 0.265891
Epoch 255
Validation prc-auc = 0.276930
Epoch 256
Validation prc-auc = 0.289636
Epoch 257
Validation prc-auc = 0.276742
Epoch 258
Validation prc-auc = 0.294723
Epoch 259
Loss = 5.1552e-01, PNorm = 38.2337, GNorm = 1.4484, lr_0 = 6.4931e-04
Validation prc-auc = 0.318979
Epoch 260
Validation prc-auc = 0.338229
Epoch 261
Validation prc-auc = 0.307917
Epoch 262
Validation prc-auc = 0.268773
Epoch 263
Validation prc-auc = 0.264360
Epoch 264
Loss = 5.0254e-01, PNorm = 38.3283, GNorm = 2.0628, lr_0 = 6.4376e-04
Validation prc-auc = 0.256858
Epoch 265
Validation prc-auc = 0.292019
Epoch 266
Validation prc-auc = 0.307236
Epoch 267
Validation prc-auc = 0.316214
Epoch 268
Validation prc-auc = 0.319617
Epoch 269
Loss = 5.7266e-01, PNorm = 38.4317, GNorm = 1.7802, lr_0 = 6.3826e-04
Validation prc-auc = 0.319868
Epoch 270
Validation prc-auc = 0.309139
Epoch 271
Validation prc-auc = 0.302772
Epoch 272
Validation prc-auc = 0.276501
Epoch 273
Validation prc-auc = 0.249691
Epoch 274
Loss = 5.2804e-01, PNorm = 38.5272, GNorm = 1.7388, lr_0 = 6.3280e-04
Validation prc-auc = 0.241165
Epoch 275
Validation prc-auc = 0.257268
Epoch 276
Validation prc-auc = 0.288068
Epoch 277
Validation prc-auc = 0.323504
Epoch 278
Validation prc-auc = 0.322452
Epoch 279
Loss = 4.9163e-01, PNorm = 38.6313, GNorm = 1.3213, lr_0 = 6.2739e-04
Validation prc-auc = 0.283916
Epoch 280
Validation prc-auc = 0.254221
Epoch 281
Validation prc-auc = 0.249450
Epoch 282
Validation prc-auc = 0.267387
Epoch 283
Validation prc-auc = 0.262495
Epoch 284
Loss = 5.0388e-01, PNorm = 38.7166, GNorm = 2.6370, lr_0 = 6.2203e-04
Validation prc-auc = 0.285124
Epoch 285
Validation prc-auc = 0.260695
Epoch 286
Validation prc-auc = 0.280586
Epoch 287
Validation prc-auc = 0.295512
Epoch 288
Validation prc-auc = 0.344046
Epoch 289
Loss = 4.9398e-01, PNorm = 38.8073, GNorm = 2.1254, lr_0 = 6.1671e-04
Validation prc-auc = 0.342561
Epoch 290
Validation prc-auc = 0.332218
Epoch 291
Validation prc-auc = 0.318922
Epoch 292
Validation prc-auc = 0.292606
Epoch 293
Validation prc-auc = 0.275096
Epoch 294
Loss = 5.0011e-01, PNorm = 38.8726, GNorm = 1.5441, lr_0 = 6.1144e-04
Validation prc-auc = 0.278534
Epoch 295
Validation prc-auc = 0.278956
Epoch 296
Validation prc-auc = 0.274629
Epoch 297
Validation prc-auc = 0.282355
Epoch 298
Validation prc-auc = 0.295834
Epoch 299
Loss = 5.1927e-01, PNorm = 38.9551, GNorm = 1.9425, lr_0 = 6.0621e-04
Validation prc-auc = 0.292592
Model 0 best validation prc-auc = 0.500815 on epoch 12
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.414220
Ensemble test prc-auc = 0.414220
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.344576
	Seed 1 ==> test prc-auc = 0.427123
	Seed 2 ==> test prc-auc = 0.423353
	Seed 3 ==> test prc-auc = 0.387520
	Seed 4 ==> test prc-auc = 0.351275
	Seed 5 ==> test prc-auc = 0.428876
	Seed 6 ==> test prc-auc = 0.432454
	Seed 7 ==> test prc-auc = 0.443805
	Seed 8 ==> test prc-auc = 0.427474
	Seed 9 ==> test prc-auc = 0.414220
Overall test prc-auc = 0.408068 +/- 0.033159
Elapsed time = 0:03:38
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 3,
 'device': device(type='cuda', index=1),
 'dropout': 0.2,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1100,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1100,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459579
Epoch 2
Validation prc-auc = 0.478557
Epoch 3
Validation prc-auc = 0.460894
Epoch 4
Loss = 9.2758e-01, PNorm = 33.2250, GNorm = 10.7310, lr_0 = 6.5000e-04
Validation prc-auc = 0.460433
Epoch 5
Validation prc-auc = 0.484285
Epoch 6
Validation prc-auc = 0.460797
Epoch 7
Validation prc-auc = 0.458024
Epoch 8
Validation prc-auc = 0.522428
Epoch 9
Loss = 7.7400e-01, PNorm = 33.2680, GNorm = 13.6139, lr_0 = 9.9743e-04
Validation prc-auc = 0.436791
Epoch 10
Validation prc-auc = 0.455958
Epoch 11
Validation prc-auc = 0.502001
Epoch 12
Validation prc-auc = 0.515124
Epoch 13
Validation prc-auc = 0.459456
Epoch 14
Loss = 7.7105e-01, PNorm = 33.3409, GNorm = 7.8564, lr_0 = 9.8890e-04
Validation prc-auc = 0.460611
Epoch 15
Validation prc-auc = 0.498006
Epoch 16
Validation prc-auc = 0.495024
Epoch 17
Validation prc-auc = 0.312882
Epoch 18
Validation prc-auc = 0.448068
Epoch 19
Loss = 6.2674e-01, PNorm = 33.4200, GNorm = 2.3877, lr_0 = 9.8045e-04
Validation prc-auc = 0.520481
Epoch 20
Validation prc-auc = 0.476786
Epoch 21
Validation prc-auc = 0.454052
Epoch 22
Validation prc-auc = 0.447318
Epoch 23
Validation prc-auc = 0.260003
Epoch 24
Loss = 6.8170e-01, PNorm = 33.4996, GNorm = 6.1826, lr_0 = 9.7207e-04
Validation prc-auc = 0.326029
Epoch 25
Validation prc-auc = 0.303704
Epoch 26
Validation prc-auc = 0.312648
Epoch 27
Validation prc-auc = 0.444306
Epoch 28
Validation prc-auc = 0.466108
Epoch 29
Loss = 5.6455e-01, PNorm = 33.6200, GNorm = 1.8745, lr_0 = 9.6376e-04
Validation prc-auc = 0.447647
Epoch 30
Validation prc-auc = 0.450100
Epoch 31
Validation prc-auc = 0.489365
Epoch 32
Validation prc-auc = 0.458582
Epoch 33
Validation prc-auc = 0.450441
Epoch 34
Loss = 6.5922e-01, PNorm = 33.7060, GNorm = 7.4300, lr_0 = 9.5552e-04
Validation prc-auc = 0.449041
Epoch 35
Validation prc-auc = 0.480459
Epoch 36
Validation prc-auc = 0.371639
Epoch 37
Validation prc-auc = 0.309576
Epoch 38
Validation prc-auc = 0.303047
Epoch 39
Loss = 6.1520e-01, PNorm = 33.7823, GNorm = 2.1906, lr_0 = 9.4735e-04
Validation prc-auc = 0.332845
Epoch 40
Validation prc-auc = 0.361665
Epoch 41
Validation prc-auc = 0.420978
Epoch 42
Validation prc-auc = 0.431098
Epoch 43
Validation prc-auc = 0.418221
Epoch 44
Loss = 5.8244e-01, PNorm = 33.8667, GNorm = 3.5792, lr_0 = 9.3925e-04
Validation prc-auc = 0.352011
Epoch 45
Validation prc-auc = 0.354967
Epoch 46
Validation prc-auc = 0.343924
Epoch 47
Validation prc-auc = 0.366127
Epoch 48
Validation prc-auc = 0.382785
Epoch 49
Loss = 5.5523e-01, PNorm = 33.9333, GNorm = 1.9433, lr_0 = 9.3122e-04
Validation prc-auc = 0.408247
Epoch 50
Validation prc-auc = 0.385638
Epoch 51
Validation prc-auc = 0.313221
Epoch 52
Validation prc-auc = 0.320353
Epoch 53
Validation prc-auc = 0.315567
Epoch 54
Loss = 5.5711e-01, PNorm = 34.0011, GNorm = 1.5116, lr_0 = 9.2326e-04
Validation prc-auc = 0.328462
Epoch 55
Validation prc-auc = 0.305967
Epoch 56
Validation prc-auc = 0.298879
Epoch 57
Validation prc-auc = 0.298727
Epoch 58
Validation prc-auc = 0.308071
Epoch 59
Loss = 5.4221e-01, PNorm = 34.1182, GNorm = 2.0469, lr_0 = 9.1537e-04
Validation prc-auc = 0.308757
Epoch 60
Validation prc-auc = 0.375447
Epoch 61
Validation prc-auc = 0.401333
Epoch 62
Validation prc-auc = 0.446720
Epoch 63
Validation prc-auc = 0.453627
Epoch 64
Loss = 4.9008e-01, PNorm = 34.2223, GNorm = 1.7405, lr_0 = 9.0754e-04
Validation prc-auc = 0.480878
Epoch 65
Validation prc-auc = 0.475912
Epoch 66
Validation prc-auc = 0.369892
Epoch 67
Validation prc-auc = 0.290379
Epoch 68
Validation prc-auc = 0.294081
Epoch 69
Loss = 5.6852e-01, PNorm = 34.3082, GNorm = 3.3749, lr_0 = 8.9978e-04
Validation prc-auc = 0.319100
Epoch 70
Validation prc-auc = 0.326601
Epoch 71
Validation prc-auc = 0.315592
Epoch 72
Validation prc-auc = 0.317845
Epoch 73
Validation prc-auc = 0.268793
Epoch 74
Loss = 5.7020e-01, PNorm = 34.4609, GNorm = 1.6558, lr_0 = 8.9209e-04
Validation prc-auc = 0.266146
Epoch 75
Validation prc-auc = 0.276537
Epoch 76
Validation prc-auc = 0.291556
Epoch 77
Validation prc-auc = 0.321313
Epoch 78
Validation prc-auc = 0.311849
Epoch 79
Loss = 5.8746e-01, PNorm = 34.5760, GNorm = 2.1597, lr_0 = 8.8447e-04
Validation prc-auc = 0.309751
Epoch 80
Validation prc-auc = 0.316771
Epoch 81
Validation prc-auc = 0.326910
Epoch 82
Validation prc-auc = 0.311965
Epoch 83
Validation prc-auc = 0.311602
Epoch 84
Loss = 6.1103e-01, PNorm = 34.6443, GNorm = 1.5198, lr_0 = 8.7691e-04
Validation prc-auc = 0.294782
Epoch 85
Validation prc-auc = 0.280647
Epoch 86
Validation prc-auc = 0.305568
Epoch 87
Validation prc-auc = 0.331300
Epoch 88
Validation prc-auc = 0.385079
Epoch 89
Loss = 5.4795e-01, PNorm = 34.7122, GNorm = 2.0176, lr_0 = 8.6941e-04
Validation prc-auc = 0.312738
Epoch 90
Validation prc-auc = 0.299684
Epoch 91
Validation prc-auc = 0.301468
Epoch 92
Validation prc-auc = 0.320366
Epoch 93
Validation prc-auc = 0.271381
Epoch 94
Loss = 5.6674e-01, PNorm = 34.7947, GNorm = 1.6066, lr_0 = 8.6198e-04
Validation prc-auc = 0.247470
Epoch 95
Validation prc-auc = 0.241917
Epoch 96
Validation prc-auc = 0.254455
Epoch 97
Validation prc-auc = 0.246304
Epoch 98
Validation prc-auc = 0.296920
Epoch 99
Loss = 5.2998e-01, PNorm = 34.9156, GNorm = 1.4819, lr_0 = 8.5461e-04
Validation prc-auc = 0.324137
Epoch 100
Validation prc-auc = 0.383922
Epoch 101
Validation prc-auc = 0.431371
Epoch 102
Validation prc-auc = 0.329929
Epoch 103
Validation prc-auc = 0.311378
Epoch 104
Loss = 5.4794e-01, PNorm = 35.0153, GNorm = 1.7468, lr_0 = 8.4730e-04
Validation prc-auc = 0.258465
Epoch 105
Validation prc-auc = 0.252017
Epoch 106
Validation prc-auc = 0.209194
Epoch 107
Validation prc-auc = 0.259634
Epoch 108
Validation prc-auc = 0.297493
Epoch 109
Loss = 5.5375e-01, PNorm = 35.1432, GNorm = 2.8462, lr_0 = 8.4006e-04
Validation prc-auc = 0.332343
Epoch 110
Validation prc-auc = 0.317677
Epoch 111
Validation prc-auc = 0.325409
Epoch 112
Validation prc-auc = 0.330303
Epoch 113
Validation prc-auc = 0.329603
Epoch 114
Loss = 5.3808e-01, PNorm = 35.2475, GNorm = 2.1421, lr_0 = 8.3288e-04
Validation prc-auc = 0.268669
Epoch 115
Validation prc-auc = 0.269471
Epoch 116
Validation prc-auc = 0.247209
Epoch 117
Validation prc-auc = 0.290249
Epoch 118
Validation prc-auc = 0.329623
Epoch 119
Loss = 4.7657e-01, PNorm = 35.3660, GNorm = 1.9463, lr_0 = 8.2576e-04
Validation prc-auc = 0.368958
Epoch 120
Validation prc-auc = 0.328639
Epoch 121
Validation prc-auc = 0.317823
Epoch 122
Validation prc-auc = 0.349904
Epoch 123
Validation prc-auc = 0.347625
Epoch 124
Loss = 5.9017e-01, PNorm = 35.4639, GNorm = 1.8829, lr_0 = 8.1870e-04
Validation prc-auc = 0.254841
Epoch 125
Validation prc-auc = 0.241880
Epoch 126
Validation prc-auc = 0.250580
Epoch 127
Validation prc-auc = 0.281164
Epoch 128
Validation prc-auc = 0.299386
Epoch 129
Loss = 4.9999e-01, PNorm = 35.5831, GNorm = 4.7056, lr_0 = 8.1170e-04
Validation prc-auc = 0.315826
Epoch 130
Validation prc-auc = 0.313467
Epoch 131
Validation prc-auc = 0.318046
Epoch 132
Validation prc-auc = 0.358484
Epoch 133
Validation prc-auc = 0.370387
Epoch 134
Loss = 5.3738e-01, PNorm = 35.6711, GNorm = 1.2921, lr_0 = 8.0476e-04
Validation prc-auc = 0.328954
Epoch 135
Validation prc-auc = 0.287312
Epoch 136
Validation prc-auc = 0.254338
Epoch 137
Validation prc-auc = 0.284273
Epoch 138
Validation prc-auc = 0.332408
Epoch 139
Loss = 5.2410e-01, PNorm = 35.7391, GNorm = 1.4550, lr_0 = 7.9788e-04
Validation prc-auc = 0.325057
Epoch 140
Validation prc-auc = 0.315848
Epoch 141
Validation prc-auc = 0.313370
Epoch 142
Validation prc-auc = 0.301915
Epoch 143
Validation prc-auc = 0.279347
Epoch 144
Loss = 5.1594e-01, PNorm = 35.8297, GNorm = 1.2804, lr_0 = 7.9106e-04
Validation prc-auc = 0.250745
Epoch 145
Validation prc-auc = 0.250745
Epoch 146
Validation prc-auc = 0.261668
Epoch 147
Validation prc-auc = 0.263798
Epoch 148
Validation prc-auc = 0.301474
Epoch 149
Loss = 5.0957e-01, PNorm = 35.9631, GNorm = 1.8710, lr_0 = 7.8430e-04
Validation prc-auc = 0.325675
Epoch 150
Validation prc-auc = 0.294308
Epoch 151
Validation prc-auc = 0.264008
Epoch 152
Validation prc-auc = 0.257535
Epoch 153
Validation prc-auc = 0.265376
Epoch 154
Loss = 5.1875e-01, PNorm = 36.0815, GNorm = 1.1944, lr_0 = 7.7759e-04
Validation prc-auc = 0.265702
Epoch 155
Validation prc-auc = 0.255144
Epoch 156
Validation prc-auc = 0.251415
Epoch 157
Validation prc-auc = 0.273412
Epoch 158
Validation prc-auc = 0.326301
Epoch 159
Loss = 5.1069e-01, PNorm = 36.2031, GNorm = 1.6204, lr_0 = 7.7095e-04
Validation prc-auc = 0.329733
Epoch 160
Validation prc-auc = 0.352243
Epoch 161
Validation prc-auc = 0.350516
Epoch 162
Validation prc-auc = 0.331023
Epoch 163
Validation prc-auc = 0.325573
Epoch 164
Loss = 5.6566e-01, PNorm = 36.2760, GNorm = 1.1066, lr_0 = 7.6436e-04
Validation prc-auc = 0.206903
Epoch 165
Validation prc-auc = 0.109392
Epoch 166
Validation prc-auc = 0.166994
Epoch 167
Validation prc-auc = 0.253876
Epoch 168
Validation prc-auc = 0.347227
Epoch 169
Loss = 5.0897e-01, PNorm = 36.4440, GNorm = 1.2664, lr_0 = 7.5782e-04
Validation prc-auc = 0.345763
Epoch 170
Validation prc-auc = 0.339711
Epoch 171
Validation prc-auc = 0.326344
Epoch 172
Validation prc-auc = 0.326170
Epoch 173
Validation prc-auc = 0.284896
Epoch 174
Loss = 5.4427e-01, PNorm = 36.5732, GNorm = 1.5687, lr_0 = 7.5134e-04
Validation prc-auc = 0.188852
Epoch 175
Validation prc-auc = 0.177074
Epoch 176
Validation prc-auc = 0.263462
Epoch 177
Validation prc-auc = 0.284094
Epoch 178
Validation prc-auc = 0.317618
Epoch 179
Loss = 5.6945e-01, PNorm = 36.7197, GNorm = 1.3045, lr_0 = 7.4492e-04
Validation prc-auc = 0.323637
Epoch 180
Validation prc-auc = 0.325669
Epoch 181
Validation prc-auc = 0.335278
Epoch 182
Validation prc-auc = 0.337110
Epoch 183
Validation prc-auc = 0.288884
Epoch 184
Loss = 4.9892e-01, PNorm = 36.8317, GNorm = 1.4457, lr_0 = 7.3855e-04
Validation prc-auc = 0.273011
Epoch 185
Validation prc-auc = 0.270025
Epoch 186
Validation prc-auc = 0.269862
Epoch 187
Validation prc-auc = 0.264023
Epoch 188
Validation prc-auc = 0.287019
Epoch 189
Loss = 5.4390e-01, PNorm = 36.9495, GNorm = 1.1475, lr_0 = 7.3224e-04
Validation prc-auc = 0.294271
Epoch 190
Validation prc-auc = 0.284536
Epoch 191
Validation prc-auc = 0.269124
Epoch 192
Validation prc-auc = 0.259950
Epoch 193
Validation prc-auc = 0.279132
Epoch 194
Loss = 5.6055e-01, PNorm = 37.0468, GNorm = 1.6871, lr_0 = 7.2598e-04
Validation prc-auc = 0.276714
Epoch 195
Validation prc-auc = 0.261677
Epoch 196
Validation prc-auc = 0.251777
Epoch 197
Validation prc-auc = 0.264689
Epoch 198
Validation prc-auc = 0.272957
Epoch 199
Loss = 5.3704e-01, PNorm = 37.1574, GNorm = 1.0504, lr_0 = 7.1977e-04
Validation prc-auc = 0.294341
Epoch 200
Validation prc-auc = 0.314879
Epoch 201
Validation prc-auc = 0.322070
Epoch 202
Validation prc-auc = 0.318148
Epoch 203
Validation prc-auc = 0.286512
Epoch 204
Loss = 5.1313e-01, PNorm = 37.2631, GNorm = 2.2704, lr_0 = 7.1362e-04
Validation prc-auc = 0.291726
Epoch 205
Validation prc-auc = 0.317199
Epoch 206
Validation prc-auc = 0.339857
Epoch 207
Validation prc-auc = 0.332148
Epoch 208
Validation prc-auc = 0.331537
Epoch 209
Loss = 4.9753e-01, PNorm = 37.3403, GNorm = 1.4364, lr_0 = 7.0752e-04
Validation prc-auc = 0.323528
Epoch 210
Validation prc-auc = 0.318378
Epoch 211
Validation prc-auc = 0.274270
Epoch 212
Validation prc-auc = 0.181704
Epoch 213
Validation prc-auc = 0.156334
Epoch 214
Loss = 5.5476e-01, PNorm = 37.4367, GNorm = 2.3359, lr_0 = 7.0147e-04
Validation prc-auc = 0.257629
Epoch 215
Validation prc-auc = 0.262845
Epoch 216
Validation prc-auc = 0.328595
Epoch 217
Validation prc-auc = 0.318201
Epoch 218
Validation prc-auc = 0.317398
Epoch 219
Loss = 5.5562e-01, PNorm = 37.5909, GNorm = 1.3773, lr_0 = 6.9548e-04
Validation prc-auc = 0.346751
Epoch 220
Validation prc-auc = 0.348939
Epoch 221
Validation prc-auc = 0.276734
Epoch 222
Validation prc-auc = 0.251922
Epoch 223
Validation prc-auc = 0.260006
Epoch 224
Loss = 5.8033e-01, PNorm = 37.6912, GNorm = 1.3594, lr_0 = 6.8953e-04
Validation prc-auc = 0.177316
Epoch 225
Validation prc-auc = 0.187169
Epoch 226
Validation prc-auc = 0.260401
Epoch 227
Validation prc-auc = 0.254759
Epoch 228
Validation prc-auc = 0.295505
Epoch 229
Loss = 5.7533e-01, PNorm = 37.8245, GNorm = 2.4683, lr_0 = 6.8364e-04
Validation prc-auc = 0.328886
Epoch 230
Validation prc-auc = 0.346520
Epoch 231
Validation prc-auc = 0.327051
Epoch 232
Validation prc-auc = 0.303788
Epoch 233
Validation prc-auc = 0.316627
Epoch 234
Loss = 5.3101e-01, PNorm = 37.9303, GNorm = 3.0391, lr_0 = 6.7779e-04
Validation prc-auc = 0.322773
Epoch 235
Validation prc-auc = 0.342764
Epoch 236
Validation prc-auc = 0.351103
Epoch 237
Validation prc-auc = 0.340769
Epoch 238
Validation prc-auc = 0.323778
Epoch 239
Loss = 5.0688e-01, PNorm = 38.0082, GNorm = 1.5878, lr_0 = 6.7200e-04
Validation prc-auc = 0.316215
Epoch 240
Validation prc-auc = 0.317158
Epoch 241
Validation prc-auc = 0.307657
Epoch 242
Validation prc-auc = 0.296687
Epoch 243
Validation prc-auc = 0.287668
Epoch 244
Loss = 5.1788e-01, PNorm = 38.0856, GNorm = 1.5063, lr_0 = 6.6625e-04
Validation prc-auc = 0.279446
Epoch 245
Validation prc-auc = 0.266810
Epoch 246
Validation prc-auc = 0.287592
Epoch 247
Validation prc-auc = 0.301871
Epoch 248
Validation prc-auc = 0.316022
Epoch 249
Loss = 5.0158e-01, PNorm = 38.1747, GNorm = 1.0857, lr_0 = 6.6056e-04
Validation prc-auc = 0.294339
Epoch 250
Validation prc-auc = 0.284192
Epoch 251
Validation prc-auc = 0.267968
Epoch 252
Validation prc-auc = 0.274375
Epoch 253
Validation prc-auc = 0.286414
Epoch 254
Loss = 5.2062e-01, PNorm = 38.2541, GNorm = 1.7148, lr_0 = 6.5491e-04
Validation prc-auc = 0.304411
Epoch 255
Validation prc-auc = 0.295642
Epoch 256
Validation prc-auc = 0.277149
Epoch 257
Validation prc-auc = 0.277047
Epoch 258
Validation prc-auc = 0.278461
Epoch 259
Loss = 4.9588e-01, PNorm = 38.3673, GNorm = 1.8067, lr_0 = 6.4931e-04
Validation prc-auc = 0.294286
Epoch 260
Validation prc-auc = 0.297853
Epoch 261
Validation prc-auc = 0.302395
Epoch 262
Validation prc-auc = 0.315286
Epoch 263
Validation prc-auc = 0.340964
Epoch 264
Loss = 6.0198e-01, PNorm = 38.4753, GNorm = 1.8865, lr_0 = 6.4376e-04
Validation prc-auc = 0.344212
Epoch 265
Validation prc-auc = 0.316620
Epoch 266
Validation prc-auc = 0.289410
Epoch 267
Validation prc-auc = 0.267428
Epoch 268
Validation prc-auc = 0.261799
Epoch 269
Loss = 5.5191e-01, PNorm = 38.5611, GNorm = 1.4316, lr_0 = 6.3826e-04
Validation prc-auc = 0.271017
Epoch 270
Validation prc-auc = 0.306868
Epoch 271
Validation prc-auc = 0.330176
Epoch 272
Validation prc-auc = 0.328154
Epoch 273
Validation prc-auc = 0.328175
Epoch 274
Loss = 5.0167e-01, PNorm = 38.6474, GNorm = 1.4352, lr_0 = 6.3280e-04
Validation prc-auc = 0.345490
Epoch 275
Validation prc-auc = 0.350703
Epoch 276
Validation prc-auc = 0.341369
Epoch 277
Validation prc-auc = 0.327909
Epoch 278
Validation prc-auc = 0.331942
Epoch 279
Loss = 4.7643e-01, PNorm = 38.7152, GNorm = 1.1277, lr_0 = 6.2739e-04
Validation prc-auc = 0.308219
Epoch 280
Validation prc-auc = 0.286884
Epoch 281
Validation prc-auc = 0.286295
Epoch 282
Validation prc-auc = 0.275946
Epoch 283
Validation prc-auc = 0.283184
Epoch 284
Loss = 4.8876e-01, PNorm = 38.8181, GNorm = 1.4899, lr_0 = 6.2203e-04
Validation prc-auc = 0.297136
Epoch 285
Validation prc-auc = 0.297378
Epoch 286
Validation prc-auc = 0.308448
Epoch 287
Validation prc-auc = 0.292266
Epoch 288
Validation prc-auc = 0.308865
Epoch 289
Loss = 5.3120e-01, PNorm = 38.9331, GNorm = 1.4636, lr_0 = 6.1671e-04
Validation prc-auc = 0.300996
Epoch 290
Validation prc-auc = 0.309353
Epoch 291
Validation prc-auc = 0.312187
Epoch 292
Validation prc-auc = 0.326953
Epoch 293
Validation prc-auc = 0.321311
Epoch 294
Loss = 5.2311e-01, PNorm = 39.0460, GNorm = 1.0338, lr_0 = 6.1144e-04
Validation prc-auc = 0.297297
Epoch 295
Validation prc-auc = 0.285982
Epoch 296
Validation prc-auc = 0.285126
Epoch 297
Validation prc-auc = 0.286316
Epoch 298
Validation prc-auc = 0.311124
Epoch 299
Loss = 5.4209e-01, PNorm = 39.1539, GNorm = 1.8494, lr_0 = 6.0621e-04
Validation prc-auc = 0.308179
Model 0 best validation prc-auc = 0.522428 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.344576
Ensemble test prc-auc = 0.344576
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.460155
Epoch 2
Validation prc-auc = 0.454620
Epoch 3
Validation prc-auc = 0.461209
Epoch 4
Loss = 9.2124e-01, PNorm = 33.2276, GNorm = 13.3121, lr_0 = 6.5000e-04
Validation prc-auc = 0.461145
Epoch 5
Validation prc-auc = 0.522256
Epoch 6
Validation prc-auc = 0.461240
Epoch 7
Validation prc-auc = 0.460803
Epoch 8
Validation prc-auc = 0.506252
Epoch 9
Loss = 8.8146e-01, PNorm = 33.2678, GNorm = 15.1239, lr_0 = 9.9743e-04
Validation prc-auc = 0.478584
Epoch 10
Validation prc-auc = 0.473830
Epoch 11
Validation prc-auc = 0.495573
Epoch 12
Validation prc-auc = 0.473945
Epoch 13
Validation prc-auc = 0.359328
Epoch 14
Loss = 6.3729e-01, PNorm = 33.3284, GNorm = 3.0483, lr_0 = 9.8890e-04
Validation prc-auc = 0.381465
Epoch 15
Validation prc-auc = 0.469960
Epoch 16
Validation prc-auc = 0.467609
Epoch 17
Validation prc-auc = 0.477158
Epoch 18
Validation prc-auc = 0.216089
Epoch 19
Loss = 7.1446e-01, PNorm = 33.4085, GNorm = 2.1095, lr_0 = 9.8045e-04
Validation prc-auc = 0.443876
Epoch 20
Validation prc-auc = 0.452463
Epoch 21
Validation prc-auc = 0.472505
Epoch 22
Validation prc-auc = 0.477280
Epoch 23
Validation prc-auc = 0.465597
Epoch 24
Loss = 5.7409e-01, PNorm = 33.4892, GNorm = 2.7669, lr_0 = 9.7207e-04
Validation prc-auc = 0.471357
Epoch 25
Validation prc-auc = 0.414988
Epoch 26
Validation prc-auc = 0.321257
Epoch 27
Validation prc-auc = 0.227656
Epoch 28
Validation prc-auc = 0.273218
Epoch 29
Loss = 6.0422e-01, PNorm = 33.5785, GNorm = 3.8515, lr_0 = 9.6376e-04
Validation prc-auc = 0.309099
Epoch 30
Validation prc-auc = 0.456827
Epoch 31
Validation prc-auc = 0.475927
Epoch 32
Validation prc-auc = 0.455362
Epoch 33
Validation prc-auc = 0.471332
Epoch 34
Loss = 5.4289e-01, PNorm = 33.6838, GNorm = 2.5036, lr_0 = 9.5552e-04
Validation prc-auc = 0.456792
Epoch 35
Validation prc-auc = 0.462403
Epoch 36
Validation prc-auc = 0.483904
Epoch 37
Validation prc-auc = 0.462915
Epoch 38
Validation prc-auc = 0.432206
Epoch 39
Loss = 6.0838e-01, PNorm = 33.7434, GNorm = 2.8817, lr_0 = 9.4735e-04
Validation prc-auc = 0.290777
Epoch 40
Validation prc-auc = 0.276351
Epoch 41
Validation prc-auc = 0.267285
Epoch 42
Validation prc-auc = 0.281544
Epoch 43
Validation prc-auc = 0.298366
Epoch 44
Loss = 5.9561e-01, PNorm = 33.8287, GNorm = 2.0052, lr_0 = 9.3925e-04
Validation prc-auc = 0.374295
Epoch 45
Validation prc-auc = 0.439164
Epoch 46
Validation prc-auc = 0.474654
Epoch 47
Validation prc-auc = 0.464690
Epoch 48
Validation prc-auc = 0.322938
Epoch 49
Loss = 5.8801e-01, PNorm = 33.9029, GNorm = 1.7008, lr_0 = 9.3122e-04
Validation prc-auc = 0.305463
Epoch 50
Validation prc-auc = 0.287410
Epoch 51
Validation prc-auc = 0.265325
Epoch 52
Validation prc-auc = 0.261091
Epoch 53
Validation prc-auc = 0.259161
Epoch 54
Loss = 6.6421e-01, PNorm = 34.0007, GNorm = 2.1831, lr_0 = 9.2326e-04
Validation prc-auc = 0.276811
Epoch 55
Validation prc-auc = 0.286332
Epoch 56
Validation prc-auc = 0.259695
Epoch 57
Validation prc-auc = 0.258394
Epoch 58
Validation prc-auc = 0.308480
Epoch 59
Loss = 6.0491e-01, PNorm = 34.0943, GNorm = 7.9462, lr_0 = 9.1537e-04
Validation prc-auc = 0.347699
Epoch 60
Validation prc-auc = 0.418566
Epoch 61
Validation prc-auc = 0.448546
Epoch 62
Validation prc-auc = 0.488036
Epoch 63
Validation prc-auc = 0.478616
Epoch 64
Loss = 5.4684e-01, PNorm = 34.1673, GNorm = 2.4572, lr_0 = 9.0754e-04
Validation prc-auc = 0.450651
Epoch 65
Validation prc-auc = 0.394285
Epoch 66
Validation prc-auc = 0.369989
Epoch 67
Validation prc-auc = 0.342294
Epoch 68
Validation prc-auc = 0.297573
Epoch 69
Loss = 5.8041e-01, PNorm = 34.2346, GNorm = 2.3402, lr_0 = 8.9978e-04
Validation prc-auc = 0.302384
Epoch 70
Validation prc-auc = 0.332613
Epoch 71
Validation prc-auc = 0.340277
Epoch 72
Validation prc-auc = 0.349508
Epoch 73
Validation prc-auc = 0.362983
Epoch 74
Loss = 5.8483e-01, PNorm = 34.3313, GNorm = 1.7631, lr_0 = 8.9209e-04
Validation prc-auc = 0.349573
Epoch 75
Validation prc-auc = 0.327142
Epoch 76
Validation prc-auc = 0.325011
Epoch 77
Validation prc-auc = 0.346180
Epoch 78
Validation prc-auc = 0.346112
Epoch 79
Loss = 5.7653e-01, PNorm = 34.4038, GNorm = 2.4425, lr_0 = 8.8447e-04
Validation prc-auc = 0.325026
Epoch 80
Validation prc-auc = 0.335939
Epoch 81
Validation prc-auc = 0.349116
Epoch 82
Validation prc-auc = 0.324461
Epoch 83
Validation prc-auc = 0.317167
Epoch 84
Loss = 5.5937e-01, PNorm = 34.4795, GNorm = 1.5031, lr_0 = 8.7691e-04
Validation prc-auc = 0.326721
Epoch 85
Validation prc-auc = 0.331968
Epoch 86
Validation prc-auc = 0.284350
Epoch 87
Validation prc-auc = 0.253988
Epoch 88
Validation prc-auc = 0.247918
Epoch 89
Loss = 5.8673e-01, PNorm = 34.5603, GNorm = 1.4994, lr_0 = 8.6941e-04
Validation prc-auc = 0.268449
Epoch 90
Validation prc-auc = 0.309238
Epoch 91
Validation prc-auc = 0.317578
Epoch 92
Validation prc-auc = 0.300398
Epoch 93
Validation prc-auc = 0.288873
Epoch 94
Loss = 6.2598e-01, PNorm = 34.6577, GNorm = 1.6220, lr_0 = 8.6198e-04
Validation prc-auc = 0.278498
Epoch 95
Validation prc-auc = 0.263419
Epoch 96
Validation prc-auc = 0.249276
Epoch 97
Validation prc-auc = 0.244798
Epoch 98
Validation prc-auc = 0.297327
Epoch 99
Loss = 5.5402e-01, PNorm = 34.7648, GNorm = 1.6107, lr_0 = 8.5461e-04
Validation prc-auc = 0.332497
Epoch 100
Validation prc-auc = 0.318606
Epoch 101
Validation prc-auc = 0.314315
Epoch 102
Validation prc-auc = 0.317830
Epoch 103
Validation prc-auc = 0.300662
Epoch 104
Loss = 5.4337e-01, PNorm = 34.8505, GNorm = 1.4827, lr_0 = 8.4730e-04
Validation prc-auc = 0.286963
Epoch 105
Validation prc-auc = 0.270958
Epoch 106
Validation prc-auc = 0.252836
Epoch 107
Validation prc-auc = 0.267908
Epoch 108
Validation prc-auc = 0.316170
Epoch 109
Loss = 4.8464e-01, PNorm = 34.9451, GNorm = 1.4487, lr_0 = 8.4006e-04
Validation prc-auc = 0.345373
Epoch 110
Validation prc-auc = 0.332062
Epoch 111
Validation prc-auc = 0.315907
Epoch 112
Validation prc-auc = 0.322421
Epoch 113
Validation prc-auc = 0.277029
Epoch 114
Loss = 5.8912e-01, PNorm = 35.0319, GNorm = 2.0891, lr_0 = 8.3288e-04
Validation prc-auc = 0.208494
Epoch 115
Validation prc-auc = 0.262510
Epoch 116
Validation prc-auc = 0.266477
Epoch 117
Validation prc-auc = 0.313966
Epoch 118
Validation prc-auc = 0.327974
Epoch 119
Loss = 5.8319e-01, PNorm = 35.1500, GNorm = 1.4167, lr_0 = 8.2576e-04
Validation prc-auc = 0.346376
Epoch 120
Validation prc-auc = 0.344399
Epoch 121
Validation prc-auc = 0.321350
Epoch 122
Validation prc-auc = 0.310888
Epoch 123
Validation prc-auc = 0.316808
Epoch 124
Loss = 5.6143e-01, PNorm = 35.2344, GNorm = 1.5182, lr_0 = 8.1870e-04
Validation prc-auc = 0.289205
Epoch 125
Validation prc-auc = 0.274883
Epoch 126
Validation prc-auc = 0.290788
Epoch 127
Validation prc-auc = 0.324963
Epoch 128
Validation prc-auc = 0.372226
Epoch 129
Loss = 5.3569e-01, PNorm = 35.3315, GNorm = 1.7185, lr_0 = 8.1170e-04
Validation prc-auc = 0.327865
Epoch 130
Validation prc-auc = 0.313803
Epoch 131
Validation prc-auc = 0.307706
Epoch 132
Validation prc-auc = 0.315303
Epoch 133
Validation prc-auc = 0.328214
Epoch 134
Loss = 5.8350e-01, PNorm = 35.4246, GNorm = 1.2244, lr_0 = 8.0476e-04
Validation prc-auc = 0.341479
Epoch 135
Validation prc-auc = 0.323277
Epoch 136
Validation prc-auc = 0.273710
Epoch 137
Validation prc-auc = 0.266936
Epoch 138
Validation prc-auc = 0.306720
Epoch 139
Loss = 4.6206e-01, PNorm = 35.5315, GNorm = 1.7035, lr_0 = 7.9788e-04
Validation prc-auc = 0.338522
Epoch 140
Validation prc-auc = 0.338106
Epoch 141
Validation prc-auc = 0.324496
Epoch 142
Validation prc-auc = 0.365039
Epoch 143
Validation prc-auc = 0.344905
Epoch 144
Loss = 5.1201e-01, PNorm = 35.6169, GNorm = 1.3874, lr_0 = 7.9106e-04
Validation prc-auc = 0.342889
Epoch 145
Validation prc-auc = 0.329725
Epoch 146
Validation prc-auc = 0.314982
Epoch 147
Validation prc-auc = 0.328361
Epoch 148
Validation prc-auc = 0.329115
Epoch 149
Loss = 5.7307e-01, PNorm = 35.6856, GNorm = 1.3663, lr_0 = 7.8430e-04
Validation prc-auc = 0.265412
Epoch 150
Validation prc-auc = 0.255396
Epoch 151
Validation prc-auc = 0.245351
Epoch 152
Validation prc-auc = 0.289794
Epoch 153
Validation prc-auc = 0.334592
Epoch 154
Loss = 5.2342e-01, PNorm = 35.7755, GNorm = 3.2815, lr_0 = 7.7759e-04
Validation prc-auc = 0.339629
Epoch 155
Validation prc-auc = 0.319372
Epoch 156
Validation prc-auc = 0.318584
Epoch 157
Validation prc-auc = 0.324592
Epoch 158
Validation prc-auc = 0.315750
Epoch 159
Loss = 5.1993e-01, PNorm = 35.8623, GNorm = 2.3571, lr_0 = 7.7095e-04
Validation prc-auc = 0.277951
Epoch 160
Validation prc-auc = 0.284740
Epoch 161
Validation prc-auc = 0.278812
Epoch 162
Validation prc-auc = 0.312269
Epoch 163
Validation prc-auc = 0.340796
Epoch 164
Loss = 5.4465e-01, PNorm = 35.9742, GNorm = 1.3163, lr_0 = 7.6436e-04
Validation prc-auc = 0.352680
Epoch 165
Validation prc-auc = 0.337837
Epoch 166
Validation prc-auc = 0.286667
Epoch 167
Validation prc-auc = 0.266827
Epoch 168
Validation prc-auc = 0.292874
Epoch 169
Loss = 5.4052e-01, PNorm = 36.0757, GNorm = 2.1142, lr_0 = 7.5782e-04
Validation prc-auc = 0.313891
Epoch 170
Validation prc-auc = 0.277082
Epoch 171
Validation prc-auc = 0.275212
Epoch 172
Validation prc-auc = 0.285105
Epoch 173
Validation prc-auc = 0.329554
Epoch 174
Loss = 5.4352e-01, PNorm = 36.1873, GNorm = 1.4083, lr_0 = 7.5134e-04
Validation prc-auc = 0.360460
Epoch 175
Validation prc-auc = 0.364797
Epoch 176
Validation prc-auc = 0.268122
Epoch 177
Validation prc-auc = 0.243058
Epoch 178
Validation prc-auc = 0.249709
Epoch 179
Loss = 5.4054e-01, PNorm = 36.2881, GNorm = 1.3009, lr_0 = 7.4492e-04
Validation prc-auc = 0.270774
Epoch 180
Validation prc-auc = 0.279120
Epoch 181
Validation prc-auc = 0.287277
Epoch 182
Validation prc-auc = 0.303664
Epoch 183
Validation prc-auc = 0.326251
Epoch 184
Loss = 4.8081e-01, PNorm = 36.4140, GNorm = 1.0945, lr_0 = 7.3855e-04
Validation prc-auc = 0.332338
Epoch 185
Validation prc-auc = 0.336141
Epoch 186
Validation prc-auc = 0.350574
Epoch 187
Validation prc-auc = 0.359377
Epoch 188
Validation prc-auc = 0.354201
Epoch 189
Loss = 5.9894e-01, PNorm = 36.4994, GNorm = 2.5943, lr_0 = 7.3224e-04
Validation prc-auc = 0.297447
Epoch 190
Validation prc-auc = 0.249078
Epoch 191
Validation prc-auc = 0.186835
Epoch 192
Validation prc-auc = 0.269467
Epoch 193
Validation prc-auc = 0.286017
Epoch 194
Loss = 5.2048e-01, PNorm = 36.6424, GNorm = 1.1046, lr_0 = 7.2598e-04
Validation prc-auc = 0.306505
Epoch 195
Validation prc-auc = 0.335812
Epoch 196
Validation prc-auc = 0.327268
Epoch 197
Validation prc-auc = 0.323111
Epoch 198
Validation prc-auc = 0.307023
Epoch 199
Loss = 5.1334e-01, PNorm = 36.7821, GNorm = 2.4590, lr_0 = 7.1977e-04
Validation prc-auc = 0.303720
Epoch 200
Validation prc-auc = 0.261986
Epoch 201
Validation prc-auc = 0.248913
Epoch 202
Validation prc-auc = 0.249607
Epoch 203
Validation prc-auc = 0.299454
Epoch 204
Loss = 5.4053e-01, PNorm = 36.9365, GNorm = 1.7010, lr_0 = 7.1362e-04
Validation prc-auc = 0.339864
Epoch 205
Validation prc-auc = 0.336173
Epoch 206
Validation prc-auc = 0.320394
Epoch 207
Validation prc-auc = 0.314485
Epoch 208
Validation prc-auc = 0.307070
Epoch 209
Loss = 5.1884e-01, PNorm = 37.0571, GNorm = 1.7390, lr_0 = 7.0752e-04
Validation prc-auc = 0.301411
Epoch 210
Validation prc-auc = 0.286640
Epoch 211
Validation prc-auc = 0.303645
Epoch 212
Validation prc-auc = 0.313234
Epoch 213
Validation prc-auc = 0.338394
Epoch 214
Loss = 5.2401e-01, PNorm = 37.1365, GNorm = 1.3552, lr_0 = 7.0147e-04
Validation prc-auc = 0.337329
Epoch 215
Validation prc-auc = 0.295409
Epoch 216
Validation prc-auc = 0.300698
Epoch 217
Validation prc-auc = 0.307969
Epoch 218
Validation prc-auc = 0.324678
Epoch 219
Loss = 5.1612e-01, PNorm = 37.1902, GNorm = 0.9840, lr_0 = 6.9548e-04
Validation prc-auc = 0.343167
Epoch 220
Validation prc-auc = 0.315780
Epoch 221
Validation prc-auc = 0.262270
Epoch 222
Validation prc-auc = 0.252679
Epoch 223
Validation prc-auc = 0.249782
Epoch 224
Loss = 4.9862e-01, PNorm = 37.2420, GNorm = 1.3669, lr_0 = 6.8953e-04
Validation prc-auc = 0.269417
Epoch 225
Validation prc-auc = 0.282103
Epoch 226
Validation prc-auc = 0.270299
Epoch 227
Validation prc-auc = 0.262318
Epoch 228
Validation prc-auc = 0.283494
Epoch 229
Loss = 5.4397e-01, PNorm = 37.3429, GNorm = 1.3768, lr_0 = 6.8364e-04
Validation prc-auc = 0.297218
Epoch 230
Validation prc-auc = 0.278714
Epoch 231
Validation prc-auc = 0.275666
Epoch 232
Validation prc-auc = 0.270427
Epoch 233
Validation prc-auc = 0.274582
Epoch 234
Loss = 5.3188e-01, PNorm = 37.4426, GNorm = 1.0228, lr_0 = 6.7779e-04
Validation prc-auc = 0.274133
Epoch 235
Validation prc-auc = 0.285444
Epoch 236
Validation prc-auc = 0.303934
Epoch 237
Validation prc-auc = 0.307861
Epoch 238
Validation prc-auc = 0.304451
Epoch 239
Loss = 5.4424e-01, PNorm = 37.5325, GNorm = 2.3838, lr_0 = 6.7200e-04
Validation prc-auc = 0.296477
Epoch 240
Validation prc-auc = 0.268881
Epoch 241
Validation prc-auc = 0.263011
Epoch 242
Validation prc-auc = 0.269003
Epoch 243
Validation prc-auc = 0.285786
Epoch 244
Loss = 5.1263e-01, PNorm = 37.6492, GNorm = 1.4617, lr_0 = 6.6625e-04
Validation prc-auc = 0.296816
Epoch 245
Validation prc-auc = 0.284739
Epoch 246
Validation prc-auc = 0.298197
Epoch 247
Validation prc-auc = 0.307520
Epoch 248
Validation prc-auc = 0.289222
Epoch 249
Loss = 4.9017e-01, PNorm = 37.7530, GNorm = 1.6158, lr_0 = 6.6056e-04
Validation prc-auc = 0.289788
Epoch 250
Validation prc-auc = 0.305375
Epoch 251
Validation prc-auc = 0.336886
Epoch 252
Validation prc-auc = 0.350532
Epoch 253
Validation prc-auc = 0.349974
Epoch 254
Loss = 4.8839e-01, PNorm = 37.8556, GNorm = 1.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.337840
Epoch 255
Validation prc-auc = 0.341076
Epoch 256
Validation prc-auc = 0.332137
Epoch 257
Validation prc-auc = 0.345640
Epoch 258
Validation prc-auc = 0.310007
Epoch 259
Loss = 5.2153e-01, PNorm = 37.9322, GNorm = 1.7245, lr_0 = 6.4931e-04
Validation prc-auc = 0.301568
Epoch 260
Validation prc-auc = 0.315163
Epoch 261
Validation prc-auc = 0.328956
Epoch 262
Validation prc-auc = 0.340654
Epoch 263
Validation prc-auc = 0.331967
Epoch 264
Loss = 5.1255e-01, PNorm = 38.0077, GNorm = 1.3499, lr_0 = 6.4376e-04
Validation prc-auc = 0.317506
Epoch 265
Validation prc-auc = 0.301315
Epoch 266
Validation prc-auc = 0.307318
Epoch 267
Validation prc-auc = 0.287225
Epoch 268
Validation prc-auc = 0.266521
Epoch 269
Loss = 4.8655e-01, PNorm = 38.0803, GNorm = 1.2672, lr_0 = 6.3826e-04
Validation prc-auc = 0.262234
Epoch 270
Validation prc-auc = 0.252953
Epoch 271
Validation prc-auc = 0.254849
Epoch 272
Validation prc-auc = 0.263481
Epoch 273
Validation prc-auc = 0.261177
Epoch 274
Loss = 4.9557e-01, PNorm = 38.2066, GNorm = 1.1905, lr_0 = 6.3280e-04
Validation prc-auc = 0.265892
Epoch 275
Validation prc-auc = 0.265637
Epoch 276
Validation prc-auc = 0.270167
Epoch 277
Validation prc-auc = 0.270676
Epoch 278
Validation prc-auc = 0.274088
Epoch 279
Loss = 4.9727e-01, PNorm = 38.3262, GNorm = 1.0023, lr_0 = 6.2739e-04
Validation prc-auc = 0.267979
Epoch 280
Validation prc-auc = 0.287251
Epoch 281
Validation prc-auc = 0.291520
Epoch 282
Validation prc-auc = 0.305966
Epoch 283
Validation prc-auc = 0.305965
Epoch 284
Loss = 5.4983e-01, PNorm = 38.4444, GNorm = 1.8342, lr_0 = 6.2203e-04
Validation prc-auc = 0.296070
Epoch 285
Validation prc-auc = 0.287828
Epoch 286
Validation prc-auc = 0.278828
Epoch 287
Validation prc-auc = 0.267166
Epoch 288
Validation prc-auc = 0.274291
Epoch 289
Loss = 4.6919e-01, PNorm = 38.5623, GNorm = 1.0293, lr_0 = 6.1671e-04
Validation prc-auc = 0.295291
Epoch 290
Validation prc-auc = 0.302145
Epoch 291
Validation prc-auc = 0.299490
Epoch 292
Validation prc-auc = 0.294616
Epoch 293
Validation prc-auc = 0.285891
Epoch 294
Loss = 5.5495e-01, PNorm = 38.6622, GNorm = 1.7650, lr_0 = 6.1144e-04
Validation prc-auc = 0.281627
Epoch 295
Validation prc-auc = 0.295139
Epoch 296
Validation prc-auc = 0.297271
Epoch 297
Validation prc-auc = 0.297407
Epoch 298
Validation prc-auc = 0.298787
Epoch 299
Loss = 4.8620e-01, PNorm = 38.7621, GNorm = 0.9036, lr_0 = 6.0621e-04
Validation prc-auc = 0.305890
Model 0 best validation prc-auc = 0.522256 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427123
Ensemble test prc-auc = 0.427123
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.516748
Epoch 3
Validation prc-auc = 0.460924
Epoch 4
Loss = 8.4681e-01, PNorm = 33.2259, GNorm = 9.5449, lr_0 = 6.5000e-04
Validation prc-auc = 0.460296
Epoch 5
Validation prc-auc = 0.523842
Epoch 6
Validation prc-auc = 0.472776
Epoch 7
Validation prc-auc = 0.473242
Epoch 8
Validation prc-auc = 0.517222
Epoch 9
Loss = 7.3060e-01, PNorm = 33.2718, GNorm = 2.4996, lr_0 = 9.9743e-04
Validation prc-auc = 0.439909
Epoch 10
Validation prc-auc = 0.347507
Epoch 11
Validation prc-auc = 0.358901
Epoch 12
Validation prc-auc = 0.448101
Epoch 13
Validation prc-auc = 0.454334
Epoch 14
Loss = 6.5548e-01, PNorm = 33.3629, GNorm = 6.6258, lr_0 = 9.8890e-04
Validation prc-auc = 0.452825
Epoch 15
Validation prc-auc = 0.507594
Epoch 16
Validation prc-auc = 0.453079
Epoch 17
Validation prc-auc = 0.452325
Epoch 18
Validation prc-auc = 0.489817
Epoch 19
Loss = 6.5970e-01, PNorm = 33.4368, GNorm = 9.4754, lr_0 = 9.8045e-04
Validation prc-auc = 0.433784
Epoch 20
Validation prc-auc = 0.435129
Epoch 21
Validation prc-auc = 0.411900
Epoch 22
Validation prc-auc = 0.358975
Epoch 23
Validation prc-auc = 0.327779
Epoch 24
Loss = 5.5417e-01, PNorm = 33.5164, GNorm = 3.5026, lr_0 = 9.7207e-04
Validation prc-auc = 0.356759
Epoch 25
Validation prc-auc = 0.439912
Epoch 26
Validation prc-auc = 0.450599
Epoch 27
Validation prc-auc = 0.482561
Epoch 28
Validation prc-auc = 0.451114
Epoch 29
Loss = 6.3939e-01, PNorm = 33.5977, GNorm = 4.9475, lr_0 = 9.6376e-04
Validation prc-auc = 0.441035
Epoch 30
Validation prc-auc = 0.451073
Epoch 31
Validation prc-auc = 0.302649
Epoch 32
Validation prc-auc = 0.294828
Epoch 33
Validation prc-auc = 0.316771
Epoch 34
Loss = 6.2720e-01, PNorm = 33.6737, GNorm = 3.8909, lr_0 = 9.5552e-04
Validation prc-auc = 0.339776
Epoch 35
Validation prc-auc = 0.444488
Epoch 36
Validation prc-auc = 0.458841
Epoch 37
Validation prc-auc = 0.455815
Epoch 38
Validation prc-auc = 0.479546
Epoch 39
Loss = 6.0550e-01, PNorm = 33.7698, GNorm = 2.2656, lr_0 = 9.4735e-04
Validation prc-auc = 0.477947
Epoch 40
Validation prc-auc = 0.460129
Epoch 41
Validation prc-auc = 0.438226
Epoch 42
Validation prc-auc = 0.311244
Epoch 43
Validation prc-auc = 0.296778
Epoch 44
Loss = 7.6561e-01, PNorm = 33.8462, GNorm = 3.5671, lr_0 = 9.3925e-04
Validation prc-auc = 0.215277
Epoch 45
Validation prc-auc = 0.335110
Epoch 46
Validation prc-auc = 0.327576
Epoch 47
Validation prc-auc = 0.444914
Epoch 48
Validation prc-auc = 0.483999
Epoch 49
Loss = 6.5471e-01, PNorm = 33.9604, GNorm = 3.4300, lr_0 = 9.3122e-04
Validation prc-auc = 0.481052
Epoch 50
Validation prc-auc = 0.437438
Epoch 51
Validation prc-auc = 0.422065
Epoch 52
Validation prc-auc = 0.305180
Epoch 53
Validation prc-auc = 0.302615
Epoch 54
Loss = 5.9912e-01, PNorm = 34.0335, GNorm = 5.9717, lr_0 = 9.2326e-04
Validation prc-auc = 0.304114
Epoch 55
Validation prc-auc = 0.304158
Epoch 56
Validation prc-auc = 0.277000
Epoch 57
Validation prc-auc = 0.359446
Epoch 58
Validation prc-auc = 0.341761
Epoch 59
Loss = 6.4387e-01, PNorm = 34.1184, GNorm = 7.5937, lr_0 = 9.1537e-04
Validation prc-auc = 0.314490
Epoch 60
Validation prc-auc = 0.248317
Epoch 61
Validation prc-auc = 0.242439
Epoch 62
Validation prc-auc = 0.258728
Epoch 63
Validation prc-auc = 0.243006
Epoch 64
Loss = 6.2486e-01, PNorm = 34.2263, GNorm = 1.5930, lr_0 = 9.0754e-04
Validation prc-auc = 0.257196
Epoch 65
Validation prc-auc = 0.307140
Epoch 66
Validation prc-auc = 0.373707
Epoch 67
Validation prc-auc = 0.457626
Epoch 68
Validation prc-auc = 0.426586
Epoch 69
Loss = 5.3580e-01, PNorm = 34.3253, GNorm = 1.6481, lr_0 = 8.9978e-04
Validation prc-auc = 0.426661
Epoch 70
Validation prc-auc = 0.395214
Epoch 71
Validation prc-auc = 0.313339
Epoch 72
Validation prc-auc = 0.286738
Epoch 73
Validation prc-auc = 0.305894
Epoch 74
Loss = 5.8948e-01, PNorm = 34.3913, GNorm = 4.6392, lr_0 = 8.9209e-04
Validation prc-auc = 0.260498
Epoch 75
Validation prc-auc = 0.314866
Epoch 76
Validation prc-auc = 0.343221
Epoch 77
Validation prc-auc = 0.373396
Epoch 78
Validation prc-auc = 0.373573
Epoch 79
Loss = 6.3649e-01, PNorm = 34.4760, GNorm = 1.3073, lr_0 = 8.8447e-04
Validation prc-auc = 0.310427
Epoch 80
Validation prc-auc = 0.301788
Epoch 81
Validation prc-auc = 0.267720
Epoch 82
Validation prc-auc = 0.254203
Epoch 83
Validation prc-auc = 0.254264
Epoch 84
Loss = 6.4043e-01, PNorm = 34.5658, GNorm = 1.2803, lr_0 = 8.7691e-04
Validation prc-auc = 0.273818
Epoch 85
Validation prc-auc = 0.286527
Epoch 86
Validation prc-auc = 0.290792
Epoch 87
Validation prc-auc = 0.324610
Epoch 88
Validation prc-auc = 0.324349
Epoch 89
Loss = 6.2857e-01, PNorm = 34.6716, GNorm = 1.7095, lr_0 = 8.6941e-04
Validation prc-auc = 0.331686
Epoch 90
Validation prc-auc = 0.331494
Epoch 91
Validation prc-auc = 0.315002
Epoch 92
Validation prc-auc = 0.278694
Epoch 93
Validation prc-auc = 0.261441
Epoch 94
Loss = 5.6496e-01, PNorm = 34.7551, GNorm = 1.4260, lr_0 = 8.6198e-04
Validation prc-auc = 0.266721
Epoch 95
Validation prc-auc = 0.263260
Epoch 96
Validation prc-auc = 0.259199
Epoch 97
Validation prc-auc = 0.260384
Epoch 98
Validation prc-auc = 0.279751
Epoch 99
Loss = 5.4762e-01, PNorm = 34.8379, GNorm = 1.4839, lr_0 = 8.5461e-04
Validation prc-auc = 0.269511
Epoch 100
Validation prc-auc = 0.262264
Epoch 101
Validation prc-auc = 0.254189
Epoch 102
Validation prc-auc = 0.261410
Epoch 103
Validation prc-auc = 0.329855
Epoch 104
Loss = 6.0521e-01, PNorm = 34.9344, GNorm = 2.3256, lr_0 = 8.4730e-04
Validation prc-auc = 0.333691
Epoch 105
Validation prc-auc = 0.330497
Epoch 106
Validation prc-auc = 0.318971
Epoch 107
Validation prc-auc = 0.316522
Epoch 108
Validation prc-auc = 0.322346
Epoch 109
Loss = 5.3845e-01, PNorm = 35.0112, GNorm = 1.4570, lr_0 = 8.4006e-04
Validation prc-auc = 0.323021
Epoch 110
Validation prc-auc = 0.290335
Epoch 111
Validation prc-auc = 0.251122
Epoch 112
Validation prc-auc = 0.248547
Epoch 113
Validation prc-auc = 0.260482
Epoch 114
Loss = 5.4546e-01, PNorm = 35.1124, GNorm = 2.7154, lr_0 = 8.3288e-04
Validation prc-auc = 0.267791
Epoch 115
Validation prc-auc = 0.259333
Epoch 116
Validation prc-auc = 0.283505
Epoch 117
Validation prc-auc = 0.275538
Epoch 118
Validation prc-auc = 0.270692
Epoch 119
Loss = 5.4000e-01, PNorm = 35.2585, GNorm = 1.2549, lr_0 = 8.2576e-04
Validation prc-auc = 0.248051
Epoch 120
Validation prc-auc = 0.253778
Epoch 121
Validation prc-auc = 0.276347
Epoch 122
Validation prc-auc = 0.334760
Epoch 123
Validation prc-auc = 0.345400
Epoch 124
Loss = 5.2736e-01, PNorm = 35.4002, GNorm = 1.3429, lr_0 = 8.1870e-04
Validation prc-auc = 0.323838
Epoch 125
Validation prc-auc = 0.319448
Epoch 126
Validation prc-auc = 0.344403
Epoch 127
Validation prc-auc = 0.360615
Epoch 128
Validation prc-auc = 0.331033
Epoch 129
Loss = 5.5709e-01, PNorm = 35.4915, GNorm = 3.1958, lr_0 = 8.1170e-04
Validation prc-auc = 0.299973
Epoch 130
Validation prc-auc = 0.314272
Epoch 131
Validation prc-auc = 0.346505
Epoch 132
Validation prc-auc = 0.349833
Epoch 133
Validation prc-auc = 0.328796
Epoch 134
Loss = 5.5645e-01, PNorm = 35.5853, GNorm = 2.0728, lr_0 = 8.0476e-04
Validation prc-auc = 0.332721
Epoch 135
Validation prc-auc = 0.394152
Epoch 136
Validation prc-auc = 0.362382
Epoch 137
Validation prc-auc = 0.349051
Epoch 138
Validation prc-auc = 0.331543
Epoch 139
Loss = 5.3751e-01, PNorm = 35.6566, GNorm = 3.0710, lr_0 = 7.9788e-04
Validation prc-auc = 0.305329
Epoch 140
Validation prc-auc = 0.282824
Epoch 141
Validation prc-auc = 0.284249
Epoch 142
Validation prc-auc = 0.278940
Epoch 143
Validation prc-auc = 0.279069
Epoch 144
Loss = 4.9112e-01, PNorm = 35.7522, GNorm = 1.6517, lr_0 = 7.9106e-04
Validation prc-auc = 0.275096
Epoch 145
Validation prc-auc = 0.273011
Epoch 146
Validation prc-auc = 0.272437
Epoch 147
Validation prc-auc = 0.259117
Epoch 148
Validation prc-auc = 0.268015
Epoch 149
Loss = 5.2059e-01, PNorm = 35.8934, GNorm = 1.2728, lr_0 = 7.8430e-04
Validation prc-auc = 0.316213
Epoch 150
Validation prc-auc = 0.323350
Epoch 151
Validation prc-auc = 0.333346
Epoch 152
Validation prc-auc = 0.347217
Epoch 153
Validation prc-auc = 0.346075
Epoch 154
Loss = 5.4892e-01, PNorm = 35.9924, GNorm = 1.4440, lr_0 = 7.7759e-04
Validation prc-auc = 0.324551
Epoch 155
Validation prc-auc = 0.326301
Epoch 156
Validation prc-auc = 0.308742
Epoch 157
Validation prc-auc = 0.299497
Epoch 158
Validation prc-auc = 0.298332
Epoch 159
Loss = 5.1434e-01, PNorm = 36.0668, GNorm = 1.2919, lr_0 = 7.7095e-04
Validation prc-auc = 0.310571
Epoch 160
Validation prc-auc = 0.308074
Epoch 161
Validation prc-auc = 0.311986
Epoch 162
Validation prc-auc = 0.345296
Epoch 163
Validation prc-auc = 0.343646
Epoch 164
Loss = 5.0793e-01, PNorm = 36.1548, GNorm = 1.2697, lr_0 = 7.6436e-04
Validation prc-auc = 0.314986
Epoch 165
Validation prc-auc = 0.270684
Epoch 166
Validation prc-auc = 0.271726
Epoch 167
Validation prc-auc = 0.277501
Epoch 168
Validation prc-auc = 0.257512
Epoch 169
Loss = 4.8446e-01, PNorm = 36.2617, GNorm = 1.3778, lr_0 = 7.5782e-04
Validation prc-auc = 0.257200
Epoch 170
Validation prc-auc = 0.260918
Epoch 171
Validation prc-auc = 0.281711
Epoch 172
Validation prc-auc = 0.344317
Epoch 173
Validation prc-auc = 0.303706
Epoch 174
Loss = 5.5744e-01, PNorm = 36.3966, GNorm = 1.1170, lr_0 = 7.5134e-04
Validation prc-auc = 0.257465
Epoch 175
Validation prc-auc = 0.257329
Epoch 176
Validation prc-auc = 0.273283
Epoch 177
Validation prc-auc = 0.275466
Epoch 178
Validation prc-auc = 0.273477
Epoch 179
Loss = 5.1968e-01, PNorm = 36.5124, GNorm = 1.2194, lr_0 = 7.4492e-04
Validation prc-auc = 0.265481
Epoch 180
Validation prc-auc = 0.258361
Epoch 181
Validation prc-auc = 0.261991
Epoch 182
Validation prc-auc = 0.290962
Epoch 183
Validation prc-auc = 0.320197
Epoch 184
Loss = 5.6674e-01, PNorm = 36.6107, GNorm = 2.4138, lr_0 = 7.3855e-04
Validation prc-auc = 0.291979
Epoch 185
Validation prc-auc = 0.258181
Epoch 186
Validation prc-auc = 0.260757
Epoch 187
Validation prc-auc = 0.260597
Epoch 188
Validation prc-auc = 0.252131
Epoch 189
Loss = 5.3169e-01, PNorm = 36.7154, GNorm = 2.4159, lr_0 = 7.3224e-04
Validation prc-auc = 0.265400
Epoch 190
Validation prc-auc = 0.314049
Epoch 191
Validation prc-auc = 0.302924
Epoch 192
Validation prc-auc = 0.296309
Epoch 193
Validation prc-auc = 0.271087
Epoch 194
Loss = 5.8127e-01, PNorm = 36.8267, GNorm = 1.4109, lr_0 = 7.2598e-04
Validation prc-auc = 0.258358
Epoch 195
Validation prc-auc = 0.257028
Epoch 196
Validation prc-auc = 0.275888
Epoch 197
Validation prc-auc = 0.254468
Epoch 198
Validation prc-auc = 0.260366
Epoch 199
Loss = 5.0621e-01, PNorm = 36.9326, GNorm = 1.1858, lr_0 = 7.1977e-04
Validation prc-auc = 0.285028
Epoch 200
Validation prc-auc = 0.320760
Epoch 201
Validation prc-auc = 0.324701
Epoch 202
Validation prc-auc = 0.313645
Epoch 203
Validation prc-auc = 0.326936
Epoch 204
Loss = 4.8249e-01, PNorm = 37.0120, GNorm = 1.4904, lr_0 = 7.1362e-04
Validation prc-auc = 0.348031
Epoch 205
Validation prc-auc = 0.332532
Epoch 206
Validation prc-auc = 0.321264
Epoch 207
Validation prc-auc = 0.288309
Epoch 208
Validation prc-auc = 0.265537
Epoch 209
Loss = 5.5401e-01, PNorm = 37.0702, GNorm = 2.6513, lr_0 = 7.0752e-04
Validation prc-auc = 0.268791
Epoch 210
Validation prc-auc = 0.257926
Epoch 211
Validation prc-auc = 0.252975
Epoch 212
Validation prc-auc = 0.267760
Epoch 213
Validation prc-auc = 0.312137
Epoch 214
Loss = 5.1425e-01, PNorm = 37.1539, GNorm = 2.0242, lr_0 = 7.0147e-04
Validation prc-auc = 0.307761
Epoch 215
Validation prc-auc = 0.292541
Epoch 216
Validation prc-auc = 0.288936
Epoch 217
Validation prc-auc = 0.313821
Epoch 218
Validation prc-auc = 0.306769
Epoch 219
Loss = 4.8933e-01, PNorm = 37.2237, GNorm = 1.7585, lr_0 = 6.9548e-04
Validation prc-auc = 0.286388
Epoch 220
Validation prc-auc = 0.272916
Epoch 221
Validation prc-auc = 0.301546
Epoch 222
Validation prc-auc = 0.327838
Epoch 223
Validation prc-auc = 0.327838
Epoch 224
Loss = 5.2042e-01, PNorm = 37.3150, GNorm = 1.9644, lr_0 = 6.8953e-04
Validation prc-auc = 0.339212
Epoch 225
Validation prc-auc = 0.330337
Epoch 226
Validation prc-auc = 0.314714
Epoch 227
Validation prc-auc = 0.283466
Epoch 228
Validation prc-auc = 0.287768
Epoch 229
Loss = 4.8439e-01, PNorm = 37.4088, GNorm = 0.9782, lr_0 = 6.8364e-04
Validation prc-auc = 0.324676
Epoch 230
Validation prc-auc = 0.347341
Epoch 231
Validation prc-auc = 0.315297
Epoch 232
Validation prc-auc = 0.289392
Epoch 233
Validation prc-auc = 0.283497
Epoch 234
Loss = 4.9272e-01, PNorm = 37.4921, GNorm = 3.1590, lr_0 = 6.7779e-04
Validation prc-auc = 0.284821
Epoch 235
Validation prc-auc = 0.304934
Epoch 236
Validation prc-auc = 0.318236
Epoch 237
Validation prc-auc = 0.270881
Epoch 238
Validation prc-auc = 0.254816
Epoch 239
Loss = 5.0964e-01, PNorm = 37.5732, GNorm = 2.4939, lr_0 = 6.7200e-04
Validation prc-auc = 0.250786
Epoch 240
Validation prc-auc = 0.269618
Epoch 241
Validation prc-auc = 0.272261
Epoch 242
Validation prc-auc = 0.267900
Epoch 243
Validation prc-auc = 0.274938
Epoch 244
Loss = 4.8061e-01, PNorm = 37.6753, GNorm = 2.1389, lr_0 = 6.6625e-04
Validation prc-auc = 0.297911
Epoch 245
Validation prc-auc = 0.305742
Epoch 246
Validation prc-auc = 0.298447
Epoch 247
Validation prc-auc = 0.278997
Epoch 248
Validation prc-auc = 0.278698
Epoch 249
Loss = 5.0155e-01, PNorm = 37.7909, GNorm = 1.5463, lr_0 = 6.6056e-04
Validation prc-auc = 0.283072
Epoch 250
Validation prc-auc = 0.281907
Epoch 251
Validation prc-auc = 0.288378
Epoch 252
Validation prc-auc = 0.259627
Epoch 253
Validation prc-auc = 0.264322
Epoch 254
Loss = 5.1714e-01, PNorm = 37.9204, GNorm = 1.0551, lr_0 = 6.5491e-04
Validation prc-auc = 0.267905
Epoch 255
Validation prc-auc = 0.284979
Epoch 256
Validation prc-auc = 0.303324
Epoch 257
Validation prc-auc = 0.310063
Epoch 258
Validation prc-auc = 0.305114
Epoch 259
Loss = 5.0105e-01, PNorm = 38.0457, GNorm = 1.3828, lr_0 = 6.4931e-04
Validation prc-auc = 0.334112
Epoch 260
Validation prc-auc = 0.354592
Epoch 261
Validation prc-auc = 0.352680
Epoch 262
Validation prc-auc = 0.335147
Epoch 263
Validation prc-auc = 0.325931
Epoch 264
Loss = 4.8909e-01, PNorm = 38.1257, GNorm = 1.2775, lr_0 = 6.4376e-04
Validation prc-auc = 0.324039
Epoch 265
Validation prc-auc = 0.331850
Epoch 266
Validation prc-auc = 0.296936
Epoch 267
Validation prc-auc = 0.280824
Epoch 268
Validation prc-auc = 0.285524
Epoch 269
Loss = 5.6182e-01, PNorm = 38.2142, GNorm = 1.9463, lr_0 = 6.3826e-04
Validation prc-auc = 0.274029
Epoch 270
Validation prc-auc = 0.260907
Epoch 271
Validation prc-auc = 0.251352
Epoch 272
Validation prc-auc = 0.255193
Epoch 273
Validation prc-auc = 0.282944
Epoch 274
Loss = 4.8268e-01, PNorm = 38.3299, GNorm = 1.1036, lr_0 = 6.3280e-04
Validation prc-auc = 0.333677
Epoch 275
Validation prc-auc = 0.350799
Epoch 276
Validation prc-auc = 0.342244
Epoch 277
Validation prc-auc = 0.326559
Epoch 278
Validation prc-auc = 0.316420
Epoch 279
Loss = 5.3532e-01, PNorm = 38.4147, GNorm = 1.7151, lr_0 = 6.2739e-04
Validation prc-auc = 0.265720
Epoch 280
Validation prc-auc = 0.257655
Epoch 281
Validation prc-auc = 0.197080
Epoch 282
Validation prc-auc = 0.223649
Epoch 283
Validation prc-auc = 0.246115
Epoch 284
Loss = 5.1142e-01, PNorm = 38.5269, GNorm = 1.1818, lr_0 = 6.2203e-04
Validation prc-auc = 0.258816
Epoch 285
Validation prc-auc = 0.266853
Epoch 286
Validation prc-auc = 0.271035
Epoch 287
Validation prc-auc = 0.281102
Epoch 288
Validation prc-auc = 0.300835
Epoch 289
Loss = 4.7571e-01, PNorm = 38.6422, GNorm = 0.9483, lr_0 = 6.1671e-04
Validation prc-auc = 0.305720
Epoch 290
Validation prc-auc = 0.316355
Epoch 291
Validation prc-auc = 0.303087
Epoch 292
Validation prc-auc = 0.273728
Epoch 293
Validation prc-auc = 0.274283
Epoch 294
Loss = 5.2455e-01, PNorm = 38.7357, GNorm = 0.9211, lr_0 = 6.1144e-04
Validation prc-auc = 0.256389
Epoch 295
Validation prc-auc = 0.216409
Epoch 296
Validation prc-auc = 0.284311
Epoch 297
Validation prc-auc = 0.313442
Epoch 298
Validation prc-auc = 0.323281
Epoch 299
Loss = 4.8750e-01, PNorm = 38.8818, GNorm = 1.0920, lr_0 = 6.0621e-04
Validation prc-auc = 0.322916
Model 0 best validation prc-auc = 0.523842 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.423353
Ensemble test prc-auc = 0.423353
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456711
Epoch 1
Validation prc-auc = 0.459321
Epoch 2
Validation prc-auc = 0.491404
Epoch 3
Validation prc-auc = 0.460543
Epoch 4
Loss = 9.0088e-01, PNorm = 33.2268, GNorm = 9.8286, lr_0 = 6.5000e-04
Validation prc-auc = 0.459815
Epoch 5
Validation prc-auc = 0.507704
Epoch 6
Validation prc-auc = 0.460058
Epoch 7
Validation prc-auc = 0.457272
Epoch 8
Validation prc-auc = 0.505110
Epoch 9
Loss = 7.3350e-01, PNorm = 33.2671, GNorm = 3.9421, lr_0 = 9.9743e-04
Validation prc-auc = 0.458018
Epoch 10
Validation prc-auc = 0.456780
Epoch 11
Validation prc-auc = 0.349576
Epoch 12
Validation prc-auc = 0.385146
Epoch 13
Validation prc-auc = 0.458696
Epoch 14
Loss = 6.7010e-01, PNorm = 33.3307, GNorm = 6.8802, lr_0 = 9.8890e-04
Validation prc-auc = 0.473806
Epoch 15
Validation prc-auc = 0.456326
Epoch 16
Validation prc-auc = 0.499335
Epoch 17
Validation prc-auc = 0.453994
Epoch 18
Validation prc-auc = 0.452807
Epoch 19
Loss = 6.2521e-01, PNorm = 33.3970, GNorm = 4.9813, lr_0 = 9.8045e-04
Validation prc-auc = 0.422719
Epoch 20
Validation prc-auc = 0.303468
Epoch 21
Validation prc-auc = 0.302553
Epoch 22
Validation prc-auc = 0.371151
Epoch 23
Validation prc-auc = 0.359040
Epoch 24
Loss = 5.6478e-01, PNorm = 33.4717, GNorm = 2.9953, lr_0 = 9.7207e-04
Validation prc-auc = 0.337981
Epoch 25
Validation prc-auc = 0.376329
Epoch 26
Validation prc-auc = 0.336647
Epoch 27
Validation prc-auc = 0.306658
Epoch 28
Validation prc-auc = 0.328837
Epoch 29
Loss = 6.7489e-01, PNorm = 33.5613, GNorm = 6.9898, lr_0 = 9.6376e-04
Validation prc-auc = 0.416878
Epoch 30
Validation prc-auc = 0.453884
Epoch 31
Validation prc-auc = 0.458395
Epoch 32
Validation prc-auc = 0.476409
Epoch 33
Validation prc-auc = 0.460521
Epoch 34
Loss = 6.1218e-01, PNorm = 33.6419, GNorm = 4.3695, lr_0 = 9.5552e-04
Validation prc-auc = 0.440313
Epoch 35
Validation prc-auc = 0.445226
Epoch 36
Validation prc-auc = 0.376336
Epoch 37
Validation prc-auc = 0.414951
Epoch 38
Validation prc-auc = 0.461798
Epoch 39
Loss = 5.3099e-01, PNorm = 33.7195, GNorm = 4.1265, lr_0 = 9.4735e-04
Validation prc-auc = 0.494493
Epoch 40
Validation prc-auc = 0.450911
Epoch 41
Validation prc-auc = 0.450666
Epoch 42
Validation prc-auc = 0.480874
Epoch 43
Validation prc-auc = 0.360929
Epoch 44
Loss = 6.0330e-01, PNorm = 33.7808, GNorm = 4.1754, lr_0 = 9.3925e-04
Validation prc-auc = 0.309046
Epoch 45
Validation prc-auc = 0.316066
Epoch 46
Validation prc-auc = 0.313153
Epoch 47
Validation prc-auc = 0.375837
Epoch 48
Validation prc-auc = 0.378835
Epoch 49
Loss = 6.2283e-01, PNorm = 33.8670, GNorm = 2.7589, lr_0 = 9.3122e-04
Validation prc-auc = 0.397087
Epoch 50
Validation prc-auc = 0.367372
Epoch 51
Validation prc-auc = 0.377609
Epoch 52
Validation prc-auc = 0.420369
Epoch 53
Validation prc-auc = 0.326899
Epoch 54
Loss = 5.8600e-01, PNorm = 33.9462, GNorm = 5.4134, lr_0 = 9.2326e-04
Validation prc-auc = 0.303007
Epoch 55
Validation prc-auc = 0.309372
Epoch 56
Validation prc-auc = 0.317594
Epoch 57
Validation prc-auc = 0.324155
Epoch 58
Validation prc-auc = 0.358482
Epoch 59
Loss = 5.3138e-01, PNorm = 34.0465, GNorm = 3.4197, lr_0 = 9.1537e-04
Validation prc-auc = 0.373980
Epoch 60
Validation prc-auc = 0.413290
Epoch 61
Validation prc-auc = 0.391631
Epoch 62
Validation prc-auc = 0.368132
Epoch 63
Validation prc-auc = 0.358702
Epoch 64
Loss = 5.4560e-01, PNorm = 34.1240, GNorm = 1.8677, lr_0 = 9.0754e-04
Validation prc-auc = 0.321974
Epoch 65
Validation prc-auc = 0.330768
Epoch 66
Validation prc-auc = 0.298526
Epoch 67
Validation prc-auc = 0.213522
Epoch 68
Validation prc-auc = 0.259716
Epoch 69
Loss = 5.8083e-01, PNorm = 34.2128, GNorm = 2.3495, lr_0 = 8.9978e-04
Validation prc-auc = 0.253284
Epoch 70
Validation prc-auc = 0.315924
Epoch 71
Validation prc-auc = 0.363220
Epoch 72
Validation prc-auc = 0.339047
Epoch 73
Validation prc-auc = 0.313534
Epoch 74
Loss = 5.3236e-01, PNorm = 34.3024, GNorm = 1.2525, lr_0 = 8.9209e-04
Validation prc-auc = 0.314406
Epoch 75
Validation prc-auc = 0.272188
Epoch 76
Validation prc-auc = 0.276728
Epoch 77
Validation prc-auc = 0.268260
Epoch 78
Validation prc-auc = 0.238726
Epoch 79
Loss = 5.3640e-01, PNorm = 34.4257, GNorm = 3.6906, lr_0 = 8.8447e-04
Validation prc-auc = 0.297077
Epoch 80
Validation prc-auc = 0.317109
Epoch 81
Validation prc-auc = 0.347976
Epoch 82
Validation prc-auc = 0.317667
Epoch 83
Validation prc-auc = 0.314077
Epoch 84
Loss = 5.9030e-01, PNorm = 34.5485, GNorm = 2.3877, lr_0 = 8.7691e-04
Validation prc-auc = 0.319538
Epoch 85
Validation prc-auc = 0.355691
Epoch 86
Validation prc-auc = 0.345817
Epoch 87
Validation prc-auc = 0.304230
Epoch 88
Validation prc-auc = 0.259506
Epoch 89
Loss = 5.9049e-01, PNorm = 34.6265, GNorm = 1.3970, lr_0 = 8.6941e-04
Validation prc-auc = 0.200806
Epoch 90
Validation prc-auc = 0.175354
Epoch 91
Validation prc-auc = 0.246397
Epoch 92
Validation prc-auc = 0.322913
Epoch 93
Validation prc-auc = 0.339693
Epoch 94
Loss = 5.8131e-01, PNorm = 34.7753, GNorm = 1.6813, lr_0 = 8.6198e-04
Validation prc-auc = 0.444002
Epoch 95
Validation prc-auc = 0.427408
Epoch 96
Validation prc-auc = 0.430138
Epoch 97
Validation prc-auc = 0.330339
Epoch 98
Validation prc-auc = 0.341934
Epoch 99
Loss = 5.5117e-01, PNorm = 34.8704, GNorm = 1.7936, lr_0 = 8.5461e-04
Validation prc-auc = 0.273048
Epoch 100
Validation prc-auc = 0.256658
Epoch 101
Validation prc-auc = 0.254681
Epoch 102
Validation prc-auc = 0.248754
Epoch 103
Validation prc-auc = 0.265759
Epoch 104
Loss = 5.5717e-01, PNorm = 34.9907, GNorm = 2.7700, lr_0 = 8.4730e-04
Validation prc-auc = 0.284046
Epoch 105
Validation prc-auc = 0.267068
Epoch 106
Validation prc-auc = 0.248442
Epoch 107
Validation prc-auc = 0.248713
Epoch 108
Validation prc-auc = 0.280951
Epoch 109
Loss = 5.3321e-01, PNorm = 35.1314, GNorm = 2.9364, lr_0 = 8.4006e-04
Validation prc-auc = 0.338923
Epoch 110
Validation prc-auc = 0.316387
Epoch 111
Validation prc-auc = 0.281155
Epoch 112
Validation prc-auc = 0.279298
Epoch 113
Validation prc-auc = 0.294230
Epoch 114
Loss = 5.5001e-01, PNorm = 35.2456, GNorm = 1.2228, lr_0 = 8.3288e-04
Validation prc-auc = 0.278139
Epoch 115
Validation prc-auc = 0.259020
Epoch 116
Validation prc-auc = 0.245814
Epoch 117
Validation prc-auc = 0.252496
Epoch 118
Validation prc-auc = 0.307104
Epoch 119
Loss = 5.3333e-01, PNorm = 35.3688, GNorm = 1.3645, lr_0 = 8.2576e-04
Validation prc-auc = 0.360076
Epoch 120
Validation prc-auc = 0.346902
Epoch 121
Validation prc-auc = 0.322764
Epoch 122
Validation prc-auc = 0.317310
Epoch 123
Validation prc-auc = 0.332602
Epoch 124
Loss = 6.2328e-01, PNorm = 35.4683, GNorm = 1.7079, lr_0 = 8.1870e-04
Validation prc-auc = 0.268770
Epoch 125
Validation prc-auc = 0.215972
Epoch 126
Validation prc-auc = 0.167945
Epoch 127
Validation prc-auc = 0.258024
Epoch 128
Validation prc-auc = 0.260113
Epoch 129
Loss = 5.6850e-01, PNorm = 35.6209, GNorm = 1.5373, lr_0 = 8.1170e-04
Validation prc-auc = 0.274007
Epoch 130
Validation prc-auc = 0.273352
Epoch 131
Validation prc-auc = 0.267356
Epoch 132
Validation prc-auc = 0.282578
Epoch 133
Validation prc-auc = 0.255307
Epoch 134
Loss = 5.5682e-01, PNorm = 35.7575, GNorm = 1.4525, lr_0 = 8.0476e-04
Validation prc-auc = 0.258556
Epoch 135
Validation prc-auc = 0.272077
Epoch 136
Validation prc-auc = 0.276439
Epoch 137
Validation prc-auc = 0.284424
Epoch 138
Validation prc-auc = 0.330483
Epoch 139
Loss = 5.4590e-01, PNorm = 35.8947, GNorm = 1.3064, lr_0 = 7.9788e-04
Validation prc-auc = 0.352761
Epoch 140
Validation prc-auc = 0.347873
Epoch 141
Validation prc-auc = 0.295558
Epoch 142
Validation prc-auc = 0.266528
Epoch 143
Validation prc-auc = 0.252724
Epoch 144
Loss = 5.6961e-01, PNorm = 35.9989, GNorm = 2.1703, lr_0 = 7.9106e-04
Validation prc-auc = 0.212908
Epoch 145
Validation prc-auc = 0.243423
Epoch 146
Validation prc-auc = 0.252920
Epoch 147
Validation prc-auc = 0.276633
Epoch 148
Validation prc-auc = 0.295202
Epoch 149
Loss = 5.5198e-01, PNorm = 36.1401, GNorm = 1.4464, lr_0 = 7.8430e-04
Validation prc-auc = 0.287568
Epoch 150
Validation prc-auc = 0.284897
Epoch 151
Validation prc-auc = 0.284755
Epoch 152
Validation prc-auc = 0.292147
Epoch 153
Validation prc-auc = 0.296022
Epoch 154
Loss = 4.9554e-01, PNorm = 36.2518, GNorm = 1.2293, lr_0 = 7.7759e-04
Validation prc-auc = 0.266792
Epoch 155
Validation prc-auc = 0.265616
Epoch 156
Validation prc-auc = 0.267640
Epoch 157
Validation prc-auc = 0.283061
Epoch 158
Validation prc-auc = 0.277039
Epoch 159
Loss = 5.1806e-01, PNorm = 36.3424, GNorm = 1.3575, lr_0 = 7.7095e-04
Validation prc-auc = 0.254579
Epoch 160
Validation prc-auc = 0.257814
Epoch 161
Validation prc-auc = 0.257642
Epoch 162
Validation prc-auc = 0.254822
Epoch 163
Validation prc-auc = 0.254789
Epoch 164
Loss = 5.5055e-01, PNorm = 36.4623, GNorm = 1.9281, lr_0 = 7.6436e-04
Validation prc-auc = 0.259020
Epoch 165
Validation prc-auc = 0.258576
Epoch 166
Validation prc-auc = 0.265792
Epoch 167
Validation prc-auc = 0.265369
Epoch 168
Validation prc-auc = 0.277466
Epoch 169
Loss = 4.6312e-01, PNorm = 36.5845, GNorm = 1.4137, lr_0 = 7.5782e-04
Validation prc-auc = 0.294617
Epoch 170
Validation prc-auc = 0.293490
Epoch 171
Validation prc-auc = 0.271136
Epoch 172
Validation prc-auc = 0.264677
Epoch 173
Validation prc-auc = 0.296781
Epoch 174
Loss = 5.6161e-01, PNorm = 36.6886, GNorm = 2.4646, lr_0 = 7.5134e-04
Validation prc-auc = 0.343000
Epoch 175
Validation prc-auc = 0.326030
Epoch 176
Validation prc-auc = 0.312853
Epoch 177
Validation prc-auc = 0.322354
Epoch 178
Validation prc-auc = 0.348026
Epoch 179
Loss = 5.6042e-01, PNorm = 36.7768, GNorm = 2.8459, lr_0 = 7.4492e-04
Validation prc-auc = 0.295459
Epoch 180
Validation prc-auc = 0.256071
Epoch 181
Validation prc-auc = 0.264369
Epoch 182
Validation prc-auc = 0.286246
Epoch 183
Validation prc-auc = 0.331354
Epoch 184
Loss = 4.6667e-01, PNorm = 36.8822, GNorm = 1.3122, lr_0 = 7.3855e-04
Validation prc-auc = 0.330206
Epoch 185
Validation prc-auc = 0.329980
Epoch 186
Validation prc-auc = 0.330333
Epoch 187
Validation prc-auc = 0.335616
Epoch 188
Validation prc-auc = 0.312641
Epoch 189
Loss = 5.1175e-01, PNorm = 36.9661, GNorm = 1.1733, lr_0 = 7.3224e-04
Validation prc-auc = 0.260625
Epoch 190
Validation prc-auc = 0.256377
Epoch 191
Validation prc-auc = 0.249658
Epoch 192
Validation prc-auc = 0.273349
Epoch 193
Validation prc-auc = 0.327126
Epoch 194
Loss = 5.4569e-01, PNorm = 37.0947, GNorm = 1.6473, lr_0 = 7.2598e-04
Validation prc-auc = 0.349603
Epoch 195
Validation prc-auc = 0.327471
Epoch 196
Validation prc-auc = 0.318611
Epoch 197
Validation prc-auc = 0.316816
Epoch 198
Validation prc-auc = 0.315871
Epoch 199
Loss = 4.8677e-01, PNorm = 37.1848, GNorm = 1.6994, lr_0 = 7.1977e-04
Validation prc-auc = 0.316184
Epoch 200
Validation prc-auc = 0.307113
Epoch 201
Validation prc-auc = 0.299571
Epoch 202
Validation prc-auc = 0.289530
Epoch 203
Validation prc-auc = 0.272816
Epoch 204
Loss = 5.2734e-01, PNorm = 37.2598, GNorm = 1.5830, lr_0 = 7.1362e-04
Validation prc-auc = 0.265523
Epoch 205
Validation prc-auc = 0.261387
Epoch 206
Validation prc-auc = 0.255106
Epoch 207
Validation prc-auc = 0.252535
Epoch 208
Validation prc-auc = 0.255287
Epoch 209
Loss = 5.1810e-01, PNorm = 37.3479, GNorm = 1.4956, lr_0 = 7.0752e-04
Validation prc-auc = 0.250083
Epoch 210
Validation prc-auc = 0.252401
Epoch 211
Validation prc-auc = 0.252353
Epoch 212
Validation prc-auc = 0.271241
Epoch 213
Validation prc-auc = 0.280486
Epoch 214
Loss = 5.2324e-01, PNorm = 37.4838, GNorm = 1.4763, lr_0 = 7.0147e-04
Validation prc-auc = 0.280257
Epoch 215
Validation prc-auc = 0.261404
Epoch 216
Validation prc-auc = 0.258311
Epoch 217
Validation prc-auc = 0.258440
Epoch 218
Validation prc-auc = 0.250749
Epoch 219
Loss = 5.0987e-01, PNorm = 37.6056, GNorm = 1.2601, lr_0 = 6.9548e-04
Validation prc-auc = 0.248385
Epoch 220
Validation prc-auc = 0.272963
Epoch 221
Validation prc-auc = 0.273216
Epoch 222
Validation prc-auc = 0.304709
Epoch 223
Validation prc-auc = 0.305403
Epoch 224
Loss = 4.8025e-01, PNorm = 37.7211, GNorm = 1.2486, lr_0 = 6.8953e-04
Validation prc-auc = 0.283675
Epoch 225
Validation prc-auc = 0.268314
Epoch 226
Validation prc-auc = 0.272490
Epoch 227
Validation prc-auc = 0.258114
Epoch 228
Validation prc-auc = 0.255818
Epoch 229
Loss = 5.4599e-01, PNorm = 37.8231, GNorm = 1.4050, lr_0 = 6.8364e-04
Validation prc-auc = 0.255602
Epoch 230
Validation prc-auc = 0.243953
Epoch 231
Validation prc-auc = 0.251677
Epoch 232
Validation prc-auc = 0.287659
Epoch 233
Validation prc-auc = 0.282611
Epoch 234
Loss = 5.0842e-01, PNorm = 37.9195, GNorm = 1.4526, lr_0 = 6.7779e-04
Validation prc-auc = 0.299853
Epoch 235
Validation prc-auc = 0.302409
Epoch 236
Validation prc-auc = 0.315838
Epoch 237
Validation prc-auc = 0.314920
Epoch 238
Validation prc-auc = 0.309690
Epoch 239
Loss = 5.1514e-01, PNorm = 37.9970, GNorm = 1.4367, lr_0 = 6.7200e-04
Validation prc-auc = 0.244931
Epoch 240
Validation prc-auc = 0.132239
Epoch 241
Validation prc-auc = 0.149107
Epoch 242
Validation prc-auc = 0.238470
Epoch 243
Validation prc-auc = 0.287976
Epoch 244
Loss = 4.7267e-01, PNorm = 38.1429, GNorm = 1.0789, lr_0 = 6.6625e-04
Validation prc-auc = 0.327616
Epoch 245
Validation prc-auc = 0.340310
Epoch 246
Validation prc-auc = 0.342590
Epoch 247
Validation prc-auc = 0.327286
Epoch 248
Validation prc-auc = 0.323377
Epoch 249
Loss = 4.8751e-01, PNorm = 38.2474, GNorm = 1.6666, lr_0 = 6.6056e-04
Validation prc-auc = 0.312544
Epoch 250
Validation prc-auc = 0.286875
Epoch 251
Validation prc-auc = 0.255953
Epoch 252
Validation prc-auc = 0.249332
Epoch 253
Validation prc-auc = 0.271404
Epoch 254
Loss = 4.5020e-01, PNorm = 38.3526, GNorm = 1.0521, lr_0 = 6.5491e-04
Validation prc-auc = 0.286914
Epoch 255
Validation prc-auc = 0.301219
Epoch 256
Validation prc-auc = 0.332883
Epoch 257
Validation prc-auc = 0.332979
Epoch 258
Validation prc-auc = 0.329545
Epoch 259
Loss = 5.7913e-01, PNorm = 38.4583, GNorm = 2.3766, lr_0 = 6.4931e-04
Validation prc-auc = 0.285851
Epoch 260
Validation prc-auc = 0.250528
Epoch 261
Validation prc-auc = 0.254857
Epoch 262
Validation prc-auc = 0.260089
Epoch 263
Validation prc-auc = 0.274591
Epoch 264
Loss = 5.2636e-01, PNorm = 38.5582, GNorm = 1.3290, lr_0 = 6.4376e-04
Validation prc-auc = 0.284348
Epoch 265
Validation prc-auc = 0.300952
Epoch 266
Validation prc-auc = 0.299102
Epoch 267
Validation prc-auc = 0.290441
Epoch 268
Validation prc-auc = 0.272938
Epoch 269
Loss = 4.6512e-01, PNorm = 38.6439, GNorm = 1.4923, lr_0 = 6.3826e-04
Validation prc-auc = 0.258920
Epoch 270
Validation prc-auc = 0.255309
Epoch 271
Validation prc-auc = 0.253151
Epoch 272
Validation prc-auc = 0.258628
Epoch 273
Validation prc-auc = 0.258458
Epoch 274
Loss = 4.6243e-01, PNorm = 38.7384, GNorm = 0.9637, lr_0 = 6.3280e-04
Validation prc-auc = 0.255112
Epoch 275
Validation prc-auc = 0.255998
Epoch 276
Validation prc-auc = 0.271651
Epoch 277
Validation prc-auc = 0.269423
Epoch 278
Validation prc-auc = 0.261804
Epoch 279
Loss = 4.7926e-01, PNorm = 38.8464, GNorm = 2.0467, lr_0 = 6.2739e-04
Validation prc-auc = 0.279595
Epoch 280
Validation prc-auc = 0.275656
Epoch 281
Validation prc-auc = 0.277929
Epoch 282
Validation prc-auc = 0.265793
Epoch 283
Validation prc-auc = 0.259809
Epoch 284
Loss = 4.9586e-01, PNorm = 38.9557, GNorm = 1.0596, lr_0 = 6.2203e-04
Validation prc-auc = 0.255830
Epoch 285
Validation prc-auc = 0.259766
Epoch 286
Validation prc-auc = 0.273686
Epoch 287
Validation prc-auc = 0.305140
Epoch 288
Validation prc-auc = 0.310371
Epoch 289
Loss = 4.9968e-01, PNorm = 39.0560, GNorm = 1.3147, lr_0 = 6.1671e-04
Validation prc-auc = 0.314210
Epoch 290
Validation prc-auc = 0.288027
Epoch 291
Validation prc-auc = 0.271862
Epoch 292
Validation prc-auc = 0.255990
Epoch 293
Validation prc-auc = 0.253163
Epoch 294
Loss = 5.1735e-01, PNorm = 39.1527, GNorm = 1.4541, lr_0 = 6.1144e-04
Validation prc-auc = 0.262056
Epoch 295
Validation prc-auc = 0.271693
Epoch 296
Validation prc-auc = 0.326597
Epoch 297
Validation prc-auc = 0.320633
Epoch 298
Validation prc-auc = 0.303705
Epoch 299
Loss = 5.5254e-01, PNorm = 39.2579, GNorm = 1.8472, lr_0 = 6.0621e-04
Validation prc-auc = 0.289738
Model 0 best validation prc-auc = 0.507704 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.387520
Ensemble test prc-auc = 0.387520
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456664
Epoch 1
Validation prc-auc = 0.459360
Epoch 2
Validation prc-auc = 0.459589
Epoch 3
Validation prc-auc = 0.461074
Epoch 4
Loss = 7.2490e-01, PNorm = 33.2258, GNorm = 7.7560, lr_0 = 6.5000e-04
Validation prc-auc = 0.461228
Epoch 5
Validation prc-auc = 0.497314
Epoch 6
Validation prc-auc = 0.459723
Epoch 7
Validation prc-auc = 0.474165
Epoch 8
Validation prc-auc = 0.492111
Epoch 9
Loss = 6.9576e-01, PNorm = 33.2680, GNorm = 2.1974, lr_0 = 9.9743e-04
Validation prc-auc = 0.473618
Epoch 10
Validation prc-auc = 0.339126
Epoch 11
Validation prc-auc = 0.104646
Epoch 12
Validation prc-auc = 0.441738
Epoch 13
Validation prc-auc = 0.458348
Epoch 14
Loss = 7.0158e-01, PNorm = 33.3459, GNorm = 2.4446, lr_0 = 9.8890e-04
Validation prc-auc = 0.509996
Epoch 15
Validation prc-auc = 0.466641
Epoch 16
Validation prc-auc = 0.449171
Epoch 17
Validation prc-auc = 0.427887
Epoch 18
Validation prc-auc = 0.343148
Epoch 19
Loss = 7.3235e-01, PNorm = 33.4235, GNorm = 7.3239, lr_0 = 9.8045e-04
Validation prc-auc = 0.308295
Epoch 20
Validation prc-auc = 0.330612
Epoch 21
Validation prc-auc = 0.370769
Epoch 22
Validation prc-auc = 0.448592
Epoch 23
Validation prc-auc = 0.463314
Epoch 24
Loss = 5.2631e-01, PNorm = 33.5138, GNorm = 2.6309, lr_0 = 9.7207e-04
Validation prc-auc = 0.451425
Epoch 25
Validation prc-auc = 0.452430
Epoch 26
Validation prc-auc = 0.433739
Epoch 27
Validation prc-auc = 0.371520
Epoch 28
Validation prc-auc = 0.317970
Epoch 29
Loss = 6.0285e-01, PNorm = 33.5886, GNorm = 2.2916, lr_0 = 9.6376e-04
Validation prc-auc = 0.305526
Epoch 30
Validation prc-auc = 0.301656
Epoch 31
Validation prc-auc = 0.326770
Epoch 32
Validation prc-auc = 0.406650
Epoch 33
Validation prc-auc = 0.456167
Epoch 34
Loss = 5.7935e-01, PNorm = 33.6821, GNorm = 3.9782, lr_0 = 9.5552e-04
Validation prc-auc = 0.443874
Epoch 35
Validation prc-auc = 0.483756
Epoch 36
Validation prc-auc = 0.442898
Epoch 37
Validation prc-auc = 0.359890
Epoch 38
Validation prc-auc = 0.351505
Epoch 39
Loss = 6.2319e-01, PNorm = 33.7482, GNorm = 2.3285, lr_0 = 9.4735e-04
Validation prc-auc = 0.283545
Epoch 40
Validation prc-auc = 0.299640
Epoch 41
Validation prc-auc = 0.309999
Epoch 42
Validation prc-auc = 0.454081
Epoch 43
Validation prc-auc = 0.446116
Epoch 44
Loss = 6.0384e-01, PNorm = 33.8418, GNorm = 1.7162, lr_0 = 9.3925e-04
Validation prc-auc = 0.397549
Epoch 45
Validation prc-auc = 0.376263
Epoch 46
Validation prc-auc = 0.353532
Epoch 47
Validation prc-auc = 0.320750
Epoch 48
Validation prc-auc = 0.216390
Epoch 49
Loss = 6.1653e-01, PNorm = 33.9355, GNorm = 1.9408, lr_0 = 9.3122e-04
Validation prc-auc = 0.249196
Epoch 50
Validation prc-auc = 0.261078
Epoch 51
Validation prc-auc = 0.377338
Epoch 52
Validation prc-auc = 0.434843
Epoch 53
Validation prc-auc = 0.423254
Epoch 54
Loss = 6.1756e-01, PNorm = 34.0755, GNorm = 2.6779, lr_0 = 9.2326e-04
Validation prc-auc = 0.337168
Epoch 55
Validation prc-auc = 0.279862
Epoch 56
Validation prc-auc = 0.288817
Epoch 57
Validation prc-auc = 0.185260
Epoch 58
Validation prc-auc = 0.280711
Epoch 59
Loss = 6.1734e-01, PNorm = 34.2030, GNorm = 2.1161, lr_0 = 9.1537e-04
Validation prc-auc = 0.344954
Epoch 60
Validation prc-auc = 0.362318
Epoch 61
Validation prc-auc = 0.421080
Epoch 62
Validation prc-auc = 0.441454
Epoch 63
Validation prc-auc = 0.430515
Epoch 64
Loss = 5.7504e-01, PNorm = 34.3098, GNorm = 2.0669, lr_0 = 9.0754e-04
Validation prc-auc = 0.403703
Epoch 65
Validation prc-auc = 0.382960
Epoch 66
Validation prc-auc = 0.292116
Epoch 67
Validation prc-auc = 0.286158
Epoch 68
Validation prc-auc = 0.168182
Epoch 69
Loss = 5.7321e-01, PNorm = 34.3830, GNorm = 4.7127, lr_0 = 8.9978e-04
Validation prc-auc = 0.228651
Epoch 70
Validation prc-auc = 0.245790
Epoch 71
Validation prc-auc = 0.252339
Epoch 72
Validation prc-auc = 0.314273
Epoch 73
Validation prc-auc = 0.299686
Epoch 74
Loss = 5.5803e-01, PNorm = 34.4834, GNorm = 2.7790, lr_0 = 8.9209e-04
Validation prc-auc = 0.315353
Epoch 75
Validation prc-auc = 0.320882
Epoch 76
Validation prc-auc = 0.344803
Epoch 77
Validation prc-auc = 0.341985
Epoch 78
Validation prc-auc = 0.280047
Epoch 79
Loss = 5.2829e-01, PNorm = 34.5572, GNorm = 1.8586, lr_0 = 8.8447e-04
Validation prc-auc = 0.272232
Epoch 80
Validation prc-auc = 0.261025
Epoch 81
Validation prc-auc = 0.274801
Epoch 82
Validation prc-auc = 0.267010
Epoch 83
Validation prc-auc = 0.266758
Epoch 84
Loss = 5.9314e-01, PNorm = 34.6339, GNorm = 2.9549, lr_0 = 8.7691e-04
Validation prc-auc = 0.304100
Epoch 85
Validation prc-auc = 0.359480
Epoch 86
Validation prc-auc = 0.344123
Epoch 87
Validation prc-auc = 0.324367
Epoch 88
Validation prc-auc = 0.331244
Epoch 89
Loss = 5.1657e-01, PNorm = 34.7054, GNorm = 1.7426, lr_0 = 8.6941e-04
Validation prc-auc = 0.331438
Epoch 90
Validation prc-auc = 0.327010
Epoch 91
Validation prc-auc = 0.282856
Epoch 92
Validation prc-auc = 0.273366
Epoch 93
Validation prc-auc = 0.279685
Epoch 94
Loss = 5.7406e-01, PNorm = 34.7727, GNorm = 1.5510, lr_0 = 8.6198e-04
Validation prc-auc = 0.276856
Epoch 95
Validation prc-auc = 0.267613
Epoch 96
Validation prc-auc = 0.268098
Epoch 97
Validation prc-auc = 0.262273
Epoch 98
Validation prc-auc = 0.259073
Epoch 99
Loss = 5.3849e-01, PNorm = 34.8685, GNorm = 1.9903, lr_0 = 8.5461e-04
Validation prc-auc = 0.255272
Epoch 100
Validation prc-auc = 0.270746
Epoch 101
Validation prc-auc = 0.283240
Epoch 102
Validation prc-auc = 0.315609
Epoch 103
Validation prc-auc = 0.321968
Epoch 104
Loss = 5.7142e-01, PNorm = 34.9853, GNorm = 2.7769, lr_0 = 8.4730e-04
Validation prc-auc = 0.326472
Epoch 105
Validation prc-auc = 0.295399
Epoch 106
Validation prc-auc = 0.266687
Epoch 107
Validation prc-auc = 0.257965
Epoch 108
Validation prc-auc = 0.254640
Epoch 109
Loss = 5.6543e-01, PNorm = 35.0755, GNorm = 2.4797, lr_0 = 8.4006e-04
Validation prc-auc = 0.254481
Epoch 110
Validation prc-auc = 0.251721
Epoch 111
Validation prc-auc = 0.260834
Epoch 112
Validation prc-auc = 0.241588
Epoch 113
Validation prc-auc = 0.242126
Epoch 114
Loss = 5.1462e-01, PNorm = 35.1831, GNorm = 1.3600, lr_0 = 8.3288e-04
Validation prc-auc = 0.257901
Epoch 115
Validation prc-auc = 0.310742
Epoch 116
Validation prc-auc = 0.326369
Epoch 117
Validation prc-auc = 0.316945
Epoch 118
Validation prc-auc = 0.314801
Epoch 119
Loss = 5.9893e-01, PNorm = 35.2939, GNorm = 1.6770, lr_0 = 8.2576e-04
Validation prc-auc = 0.312217
Epoch 120
Validation prc-auc = 0.295311
Epoch 121
Validation prc-auc = 0.269783
Epoch 122
Validation prc-auc = 0.251641
Epoch 123
Validation prc-auc = 0.240598
Epoch 124
Loss = 5.8538e-01, PNorm = 35.3864, GNorm = 1.8437, lr_0 = 8.1870e-04
Validation prc-auc = 0.251882
Epoch 125
Validation prc-auc = 0.269371
Epoch 126
Validation prc-auc = 0.247494
Epoch 127
Validation prc-auc = 0.247399
Epoch 128
Validation prc-auc = 0.251924
Epoch 129
Loss = 5.4621e-01, PNorm = 35.4982, GNorm = 3.4254, lr_0 = 8.1170e-04
Validation prc-auc = 0.256416
Epoch 130
Validation prc-auc = 0.241707
Epoch 131
Validation prc-auc = 0.254906
Epoch 132
Validation prc-auc = 0.278936
Epoch 133
Validation prc-auc = 0.309086
Epoch 134
Loss = 5.7124e-01, PNorm = 35.6105, GNorm = 1.4558, lr_0 = 8.0476e-04
Validation prc-auc = 0.326116
Epoch 135
Validation prc-auc = 0.271851
Epoch 136
Validation prc-auc = 0.261786
Epoch 137
Validation prc-auc = 0.264132
Epoch 138
Validation prc-auc = 0.251910
Epoch 139
Loss = 5.3099e-01, PNorm = 35.6957, GNorm = 1.9163, lr_0 = 7.9788e-04
Validation prc-auc = 0.242675
Epoch 140
Validation prc-auc = 0.252320
Epoch 141
Validation prc-auc = 0.271752
Epoch 142
Validation prc-auc = 0.268404
Epoch 143
Validation prc-auc = 0.265912
Epoch 144
Loss = 5.1704e-01, PNorm = 35.7947, GNorm = 0.9155, lr_0 = 7.9106e-04
Validation prc-auc = 0.310103
Epoch 145
Validation prc-auc = 0.346108
Epoch 146
Validation prc-auc = 0.322946
Epoch 147
Validation prc-auc = 0.283108
Epoch 148
Validation prc-auc = 0.251701
Epoch 149
Loss = 5.4258e-01, PNorm = 35.8957, GNorm = 2.0221, lr_0 = 7.8430e-04
Validation prc-auc = 0.257227
Epoch 150
Validation prc-auc = 0.282565
Epoch 151
Validation prc-auc = 0.251919
Epoch 152
Validation prc-auc = 0.252357
Epoch 153
Validation prc-auc = 0.259136
Epoch 154
Loss = 5.0931e-01, PNorm = 36.0136, GNorm = 2.6789, lr_0 = 7.7759e-04
Validation prc-auc = 0.295904
Epoch 155
Validation prc-auc = 0.316811
Epoch 156
Validation prc-auc = 0.324311
Epoch 157
Validation prc-auc = 0.339604
Epoch 158
Validation prc-auc = 0.344974
Epoch 159
Loss = 5.5401e-01, PNorm = 36.1026, GNorm = 2.6063, lr_0 = 7.7095e-04
Validation prc-auc = 0.334161
Epoch 160
Validation prc-auc = 0.322366
Epoch 161
Validation prc-auc = 0.299302
Epoch 162
Validation prc-auc = 0.264930
Epoch 163
Validation prc-auc = 0.258724
Epoch 164
Loss = 5.1754e-01, PNorm = 36.1744, GNorm = 1.6313, lr_0 = 7.6436e-04
Validation prc-auc = 0.249303
Epoch 165
Validation prc-auc = 0.249997
Epoch 166
Validation prc-auc = 0.268136
Epoch 167
Validation prc-auc = 0.294655
Epoch 168
Validation prc-auc = 0.267385
Epoch 169
Loss = 5.1007e-01, PNorm = 36.2623, GNorm = 1.1097, lr_0 = 7.5782e-04
Validation prc-auc = 0.254269
Epoch 170
Validation prc-auc = 0.252282
Epoch 171
Validation prc-auc = 0.255838
Epoch 172
Validation prc-auc = 0.261811
Epoch 173
Validation prc-auc = 0.302573
Epoch 174
Loss = 5.4916e-01, PNorm = 36.3763, GNorm = 1.4457, lr_0 = 7.5134e-04
Validation prc-auc = 0.297725
Epoch 175
Validation prc-auc = 0.308885
Epoch 176
Validation prc-auc = 0.357357
Epoch 177
Validation prc-auc = 0.346789
Epoch 178
Validation prc-auc = 0.324894
Epoch 179
Loss = 5.6493e-01, PNorm = 36.4711, GNorm = 2.1962, lr_0 = 7.4492e-04
Validation prc-auc = 0.309174
Epoch 180
Validation prc-auc = 0.285227
Epoch 181
Validation prc-auc = 0.283485
Epoch 182
Validation prc-auc = 0.277113
Epoch 183
Validation prc-auc = 0.257630
Epoch 184
Loss = 5.5187e-01, PNorm = 36.5674, GNorm = 1.4843, lr_0 = 7.3855e-04
Validation prc-auc = 0.255205
Epoch 185
Validation prc-auc = 0.259282
Epoch 186
Validation prc-auc = 0.297080
Epoch 187
Validation prc-auc = 0.306095
Epoch 188
Validation prc-auc = 0.325905
Epoch 189
Loss = 5.2058e-01, PNorm = 36.6944, GNorm = 0.9696, lr_0 = 7.3224e-04
Validation prc-auc = 0.324128
Epoch 190
Validation prc-auc = 0.326262
Epoch 191
Validation prc-auc = 0.285488
Epoch 192
Validation prc-auc = 0.288879
Epoch 193
Validation prc-auc = 0.293965
Epoch 194
Loss = 5.5965e-01, PNorm = 36.7966, GNorm = 1.3722, lr_0 = 7.2598e-04
Validation prc-auc = 0.269798
Epoch 195
Validation prc-auc = 0.248706
Epoch 196
Validation prc-auc = 0.242331
Epoch 197
Validation prc-auc = 0.244029
Epoch 198
Validation prc-auc = 0.253744
Epoch 199
Loss = 5.4718e-01, PNorm = 36.9026, GNorm = 1.8758, lr_0 = 7.1977e-04
Validation prc-auc = 0.278902
Epoch 200
Validation prc-auc = 0.262137
Epoch 201
Validation prc-auc = 0.279161
Epoch 202
Validation prc-auc = 0.302682
Epoch 203
Validation prc-auc = 0.314379
Epoch 204
Loss = 5.0423e-01, PNorm = 37.0211, GNorm = 1.3548, lr_0 = 7.1362e-04
Validation prc-auc = 0.351040
Epoch 205
Validation prc-auc = 0.300827
Epoch 206
Validation prc-auc = 0.255363
Epoch 207
Validation prc-auc = 0.243665
Epoch 208
Validation prc-auc = 0.271578
Epoch 209
Loss = 4.9407e-01, PNorm = 37.1236, GNorm = 1.2192, lr_0 = 7.0752e-04
Validation prc-auc = 0.277319
Epoch 210
Validation prc-auc = 0.261791
Epoch 211
Validation prc-auc = 0.247150
Epoch 212
Validation prc-auc = 0.253230
Epoch 213
Validation prc-auc = 0.323151
Epoch 214
Loss = 5.6290e-01, PNorm = 37.2484, GNorm = 1.5516, lr_0 = 7.0147e-04
Validation prc-auc = 0.353252
Epoch 215
Validation prc-auc = 0.331795
Epoch 216
Validation prc-auc = 0.314983
Epoch 217
Validation prc-auc = 0.312820
Epoch 218
Validation prc-auc = 0.323651
Epoch 219
Loss = 5.6068e-01, PNorm = 37.3336, GNorm = 1.5469, lr_0 = 6.9548e-04
Validation prc-auc = 0.308209
Epoch 220
Validation prc-auc = 0.287634
Epoch 221
Validation prc-auc = 0.257026
Epoch 222
Validation prc-auc = 0.255294
Epoch 223
Validation prc-auc = 0.285045
Epoch 224
Loss = 4.9179e-01, PNorm = 37.4151, GNorm = 2.3244, lr_0 = 6.8953e-04
Validation prc-auc = 0.280205
Epoch 225
Validation prc-auc = 0.249831
Epoch 226
Validation prc-auc = 0.244465
Epoch 227
Validation prc-auc = 0.263311
Epoch 228
Validation prc-auc = 0.284569
Epoch 229
Loss = 4.9999e-01, PNorm = 37.5426, GNorm = 1.6830, lr_0 = 6.8364e-04
Validation prc-auc = 0.336657
Epoch 230
Validation prc-auc = 0.310005
Epoch 231
Validation prc-auc = 0.297903
Epoch 232
Validation prc-auc = 0.260748
Epoch 233
Validation prc-auc = 0.257465
Epoch 234
Loss = 5.0394e-01, PNorm = 37.6437, GNorm = 1.4261, lr_0 = 6.7779e-04
Validation prc-auc = 0.232122
Epoch 235
Validation prc-auc = 0.187899
Epoch 236
Validation prc-auc = 0.249249
Epoch 237
Validation prc-auc = 0.264016
Epoch 238
Validation prc-auc = 0.303491
Epoch 239
Loss = 5.1682e-01, PNorm = 37.7715, GNorm = 1.9374, lr_0 = 6.7200e-04
Validation prc-auc = 0.332636
Epoch 240
Validation prc-auc = 0.340301
Epoch 241
Validation prc-auc = 0.319322
Epoch 242
Validation prc-auc = 0.313462
Epoch 243
Validation prc-auc = 0.320339
Epoch 244
Loss = 4.9406e-01, PNorm = 37.8629, GNorm = 1.0732, lr_0 = 6.6625e-04
Validation prc-auc = 0.310964
Epoch 245
Validation prc-auc = 0.301127
Epoch 246
Validation prc-auc = 0.255619
Epoch 247
Validation prc-auc = 0.241990
Epoch 248
Validation prc-auc = 0.245188
Epoch 249
Loss = 5.0971e-01, PNorm = 37.9358, GNorm = 1.3641, lr_0 = 6.6056e-04
Validation prc-auc = 0.273496
Epoch 250
Validation prc-auc = 0.292038
Epoch 251
Validation prc-auc = 0.264022
Epoch 252
Validation prc-auc = 0.241708
Epoch 253
Validation prc-auc = 0.240618
Epoch 254
Loss = 5.3034e-01, PNorm = 38.0352, GNorm = 3.1997, lr_0 = 6.5491e-04
Validation prc-auc = 0.253099
Epoch 255
Validation prc-auc = 0.264081
Epoch 256
Validation prc-auc = 0.267968
Epoch 257
Validation prc-auc = 0.252997
Epoch 258
Validation prc-auc = 0.242020
Epoch 259
Loss = 5.4515e-01, PNorm = 38.1393, GNorm = 1.9847, lr_0 = 6.4931e-04
Validation prc-auc = 0.254688
Epoch 260
Validation prc-auc = 0.296327
Epoch 261
Validation prc-auc = 0.339670
Epoch 262
Validation prc-auc = 0.335850
Epoch 263
Validation prc-auc = 0.287651
Epoch 264
Loss = 4.9378e-01, PNorm = 38.2208, GNorm = 3.0419, lr_0 = 6.4376e-04
Validation prc-auc = 0.282167
Epoch 265
Validation prc-auc = 0.286202
Epoch 266
Validation prc-auc = 0.314864
Epoch 267
Validation prc-auc = 0.283138
Epoch 268
Validation prc-auc = 0.263359
Epoch 269
Loss = 5.0542e-01, PNorm = 38.3006, GNorm = 1.0037, lr_0 = 6.3826e-04
Validation prc-auc = 0.264543
Epoch 270
Validation prc-auc = 0.279755
Epoch 271
Validation prc-auc = 0.283223
Epoch 272
Validation prc-auc = 0.284570
Epoch 273
Validation prc-auc = 0.264047
Epoch 274
Loss = 4.7084e-01, PNorm = 38.3990, GNorm = 0.8478, lr_0 = 6.3280e-04
Validation prc-auc = 0.263949
Epoch 275
Validation prc-auc = 0.279310
Epoch 276
Validation prc-auc = 0.282008
Epoch 277
Validation prc-auc = 0.286444
Epoch 278
Validation prc-auc = 0.262411
Epoch 279
Loss = 4.8442e-01, PNorm = 38.4891, GNorm = 1.1879, lr_0 = 6.2739e-04
Validation prc-auc = 0.244923
Epoch 280
Validation prc-auc = 0.246333
Epoch 281
Validation prc-auc = 0.270951
Epoch 282
Validation prc-auc = 0.262966
Epoch 283
Validation prc-auc = 0.255326
Epoch 284
Loss = 5.2091e-01, PNorm = 38.6100, GNorm = 1.1418, lr_0 = 6.2203e-04
Validation prc-auc = 0.252462
Epoch 285
Validation prc-auc = 0.263276
Epoch 286
Validation prc-auc = 0.269933
Epoch 287
Validation prc-auc = 0.273946
Epoch 288
Validation prc-auc = 0.262268
Epoch 289
Loss = 4.7917e-01, PNorm = 38.7257, GNorm = 1.0659, lr_0 = 6.1671e-04
Validation prc-auc = 0.258968
Epoch 290
Validation prc-auc = 0.258795
Epoch 291
Validation prc-auc = 0.261856
Epoch 292
Validation prc-auc = 0.288110
Epoch 293
Validation prc-auc = 0.299310
Epoch 294
Loss = 4.9291e-01, PNorm = 38.8292, GNorm = 1.0206, lr_0 = 6.1144e-04
Validation prc-auc = 0.304702
Epoch 295
Validation prc-auc = 0.294975
Epoch 296
Validation prc-auc = 0.287869
Epoch 297
Validation prc-auc = 0.266519
Epoch 298
Validation prc-auc = 0.266485
Epoch 299
Loss = 4.8817e-01, PNorm = 38.9283, GNorm = 0.8703, lr_0 = 6.0621e-04
Validation prc-auc = 0.274489
Model 0 best validation prc-auc = 0.509996 on epoch 14
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.351275
Ensemble test prc-auc = 0.351275
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456642
Epoch 1
Validation prc-auc = 0.458465
Epoch 2
Validation prc-auc = 0.457627
Epoch 3
Validation prc-auc = 0.461089
Epoch 4
Loss = 7.3802e-01, PNorm = 33.2275, GNorm = 6.9409, lr_0 = 6.5000e-04
Validation prc-auc = 0.460415
Epoch 5
Validation prc-auc = 0.461965
Epoch 6
Validation prc-auc = 0.460087
Epoch 7
Validation prc-auc = 0.537809
Epoch 8
Validation prc-auc = 0.480914
Epoch 9
Loss = 5.8310e-01, PNorm = 33.2661, GNorm = 2.2123, lr_0 = 9.9743e-04
Validation prc-auc = 0.471692
Epoch 10
Validation prc-auc = 0.511844
Epoch 11
Validation prc-auc = 0.387329
Epoch 12
Validation prc-auc = 0.129552
Epoch 13
Validation prc-auc = 0.138332
Epoch 14
Loss = 6.5082e-01, PNorm = 33.3278, GNorm = 7.0032, lr_0 = 9.8890e-04
Validation prc-auc = 0.382979
Epoch 15
Validation prc-auc = 0.481699
Epoch 16
Validation prc-auc = 0.463095
Epoch 17
Validation prc-auc = 0.479625
Epoch 18
Validation prc-auc = 0.490646
Epoch 19
Loss = 7.3535e-01, PNorm = 33.4109, GNorm = 3.8354, lr_0 = 9.8045e-04
Validation prc-auc = 0.465008
Epoch 20
Validation prc-auc = 0.476664
Epoch 21
Validation prc-auc = 0.502408
Epoch 22
Validation prc-auc = 0.458928
Epoch 23
Validation prc-auc = 0.456442
Epoch 24
Loss = 7.8746e-01, PNorm = 33.4672, GNorm = 5.5179, lr_0 = 9.7207e-04
Validation prc-auc = 0.282629
Epoch 25
Validation prc-auc = 0.329523
Epoch 26
Validation prc-auc = 0.365514
Epoch 27
Validation prc-auc = 0.326981
Epoch 28
Validation prc-auc = 0.412195
Epoch 29
Loss = 6.0973e-01, PNorm = 33.5319, GNorm = 2.9110, lr_0 = 9.6376e-04
Validation prc-auc = 0.433094
Epoch 30
Validation prc-auc = 0.445743
Epoch 31
Validation prc-auc = 0.448579
Epoch 32
Validation prc-auc = 0.452471
Epoch 33
Validation prc-auc = 0.433060
Epoch 34
Loss = 6.6227e-01, PNorm = 33.5973, GNorm = 2.5623, lr_0 = 9.5552e-04
Validation prc-auc = 0.447485
Epoch 35
Validation prc-auc = 0.377331
Epoch 36
Validation prc-auc = 0.318868
Epoch 37
Validation prc-auc = 0.306125
Epoch 38
Validation prc-auc = 0.305180
Epoch 39
Loss = 6.3459e-01, PNorm = 33.6625, GNorm = 2.8857, lr_0 = 9.4735e-04
Validation prc-auc = 0.306288
Epoch 40
Validation prc-auc = 0.319865
Epoch 41
Validation prc-auc = 0.316426
Epoch 42
Validation prc-auc = 0.326510
Epoch 43
Validation prc-auc = 0.328161
Epoch 44
Loss = 6.6387e-01, PNorm = 33.7423, GNorm = 5.6037, lr_0 = 9.3925e-04
Validation prc-auc = 0.348104
Epoch 45
Validation prc-auc = 0.370045
Epoch 46
Validation prc-auc = 0.346818
Epoch 47
Validation prc-auc = 0.317984
Epoch 48
Validation prc-auc = 0.307051
Epoch 49
Loss = 5.7861e-01, PNorm = 33.8082, GNorm = 2.1435, lr_0 = 9.3122e-04
Validation prc-auc = 0.308050
Epoch 50
Validation prc-auc = 0.304864
Epoch 51
Validation prc-auc = 0.291574
Epoch 52
Validation prc-auc = 0.307204
Epoch 53
Validation prc-auc = 0.321171
Epoch 54
Loss = 5.7422e-01, PNorm = 33.8776, GNorm = 2.3400, lr_0 = 9.2326e-04
Validation prc-auc = 0.303541
Epoch 55
Validation prc-auc = 0.264052
Epoch 56
Validation prc-auc = 0.266457
Epoch 57
Validation prc-auc = 0.335753
Epoch 58
Validation prc-auc = 0.345357
Epoch 59
Loss = 5.5199e-01, PNorm = 33.9500, GNorm = 2.0337, lr_0 = 9.1537e-04
Validation prc-auc = 0.417663
Epoch 60
Validation prc-auc = 0.424438
Epoch 61
Validation prc-auc = 0.459396
Epoch 62
Validation prc-auc = 0.436983
Epoch 63
Validation prc-auc = 0.393050
Epoch 64
Loss = 6.2719e-01, PNorm = 34.0027, GNorm = 2.9076, lr_0 = 9.0754e-04
Validation prc-auc = 0.330282
Epoch 65
Validation prc-auc = 0.296317
Epoch 66
Validation prc-auc = 0.259764
Epoch 67
Validation prc-auc = 0.254884
Epoch 68
Validation prc-auc = 0.270350
Epoch 69
Loss = 5.5798e-01, PNorm = 34.0620, GNorm = 2.8418, lr_0 = 8.9978e-04
Validation prc-auc = 0.279150
Epoch 70
Validation prc-auc = 0.261967
Epoch 71
Validation prc-auc = 0.265634
Epoch 72
Validation prc-auc = 0.272113
Epoch 73
Validation prc-auc = 0.255465
Epoch 74
Loss = 5.8271e-01, PNorm = 34.1402, GNorm = 1.8595, lr_0 = 8.9209e-04
Validation prc-auc = 0.263749
Epoch 75
Validation prc-auc = 0.265218
Epoch 76
Validation prc-auc = 0.261524
Epoch 77
Validation prc-auc = 0.292606
Epoch 78
Validation prc-auc = 0.325133
Epoch 79
Loss = 5.8598e-01, PNorm = 34.2503, GNorm = 2.3983, lr_0 = 8.8447e-04
Validation prc-auc = 0.317658
Epoch 80
Validation prc-auc = 0.316422
Epoch 81
Validation prc-auc = 0.345932
Epoch 82
Validation prc-auc = 0.332925
Epoch 83
Validation prc-auc = 0.272662
Epoch 84
Loss = 6.1891e-01, PNorm = 34.3370, GNorm = 3.4819, lr_0 = 8.7691e-04
Validation prc-auc = 0.249132
Epoch 85
Validation prc-auc = 0.278772
Epoch 86
Validation prc-auc = 0.259883
Epoch 87
Validation prc-auc = 0.245927
Epoch 88
Validation prc-auc = 0.284918
Epoch 89
Loss = 6.2154e-01, PNorm = 34.4475, GNorm = 2.8626, lr_0 = 8.6941e-04
Validation prc-auc = 0.321454
Epoch 90
Validation prc-auc = 0.335700
Epoch 91
Validation prc-auc = 0.333965
Epoch 92
Validation prc-auc = 0.315714
Epoch 93
Validation prc-auc = 0.315706
Epoch 94
Loss = 6.4363e-01, PNorm = 34.5407, GNorm = 1.7674, lr_0 = 8.6198e-04
Validation prc-auc = 0.353822
Epoch 95
Validation prc-auc = 0.314640
Epoch 96
Validation prc-auc = 0.256477
Epoch 97
Validation prc-auc = 0.245745
Epoch 98
Validation prc-auc = 0.260129
Epoch 99
Loss = 5.4794e-01, PNorm = 34.6208, GNorm = 1.6387, lr_0 = 8.5461e-04
Validation prc-auc = 0.264290
Epoch 100
Validation prc-auc = 0.283566
Epoch 101
Validation prc-auc = 0.318135
Epoch 102
Validation prc-auc = 0.326386
Epoch 103
Validation prc-auc = 0.330168
Epoch 104
Loss = 6.5810e-01, PNorm = 34.7078, GNorm = 1.8825, lr_0 = 8.4730e-04
Validation prc-auc = 0.319825
Epoch 105
Validation prc-auc = 0.311822
Epoch 106
Validation prc-auc = 0.253033
Epoch 107
Validation prc-auc = 0.255623
Epoch 108
Validation prc-auc = 0.257512
Epoch 109
Loss = 5.4768e-01, PNorm = 34.7843, GNorm = 2.0857, lr_0 = 8.4006e-04
Validation prc-auc = 0.257510
Epoch 110
Validation prc-auc = 0.255560
Epoch 111
Validation prc-auc = 0.286282
Epoch 112
Validation prc-auc = 0.313901
Epoch 113
Validation prc-auc = 0.329775
Epoch 114
Loss = 5.1480e-01, PNorm = 34.8876, GNorm = 2.4568, lr_0 = 8.3288e-04
Validation prc-auc = 0.350708
Epoch 115
Validation prc-auc = 0.319047
Epoch 116
Validation prc-auc = 0.259786
Epoch 117
Validation prc-auc = 0.266030
Epoch 118
Validation prc-auc = 0.288744
Epoch 119
Loss = 5.1145e-01, PNorm = 34.9736, GNorm = 2.8096, lr_0 = 8.2576e-04
Validation prc-auc = 0.264116
Epoch 120
Validation prc-auc = 0.252737
Epoch 121
Validation prc-auc = 0.248574
Epoch 122
Validation prc-auc = 0.280967
Epoch 123
Validation prc-auc = 0.257800
Epoch 124
Loss = 5.5084e-01, PNorm = 35.0831, GNorm = 1.7803, lr_0 = 8.1870e-04
Validation prc-auc = 0.239677
Epoch 125
Validation prc-auc = 0.249584
Epoch 126
Validation prc-auc = 0.300801
Epoch 127
Validation prc-auc = 0.314324
Epoch 128
Validation prc-auc = 0.306316
Epoch 129
Loss = 5.6959e-01, PNorm = 35.2256, GNorm = 1.7859, lr_0 = 8.1170e-04
Validation prc-auc = 0.306911
Epoch 130
Validation prc-auc = 0.294758
Epoch 131
Validation prc-auc = 0.262129
Epoch 132
Validation prc-auc = 0.248726
Epoch 133
Validation prc-auc = 0.246754
Epoch 134
Loss = 5.4718e-01, PNorm = 35.3395, GNorm = 1.3780, lr_0 = 8.0476e-04
Validation prc-auc = 0.263885
Epoch 135
Validation prc-auc = 0.280854
Epoch 136
Validation prc-auc = 0.298048
Epoch 137
Validation prc-auc = 0.313021
Epoch 138
Validation prc-auc = 0.323748
Epoch 139
Loss = 4.9632e-01, PNorm = 35.4360, GNorm = 1.2668, lr_0 = 7.9788e-04
Validation prc-auc = 0.338137
Epoch 140
Validation prc-auc = 0.325081
Epoch 141
Validation prc-auc = 0.262352
Epoch 142
Validation prc-auc = 0.261308
Epoch 143
Validation prc-auc = 0.279930
Epoch 144
Loss = 5.7333e-01, PNorm = 35.5217, GNorm = 2.8428, lr_0 = 7.9106e-04
Validation prc-auc = 0.301176
Epoch 145
Validation prc-auc = 0.305619
Epoch 146
Validation prc-auc = 0.320934
Epoch 147
Validation prc-auc = 0.316028
Epoch 148
Validation prc-auc = 0.340300
Epoch 149
Loss = 5.2615e-01, PNorm = 35.6190, GNorm = 1.9081, lr_0 = 7.8430e-04
Validation prc-auc = 0.359258
Epoch 150
Validation prc-auc = 0.334125
Epoch 151
Validation prc-auc = 0.322578
Epoch 152
Validation prc-auc = 0.328811
Epoch 153
Validation prc-auc = 0.312665
Epoch 154
Loss = 5.3537e-01, PNorm = 35.6832, GNorm = 1.8390, lr_0 = 7.7759e-04
Validation prc-auc = 0.274849
Epoch 155
Validation prc-auc = 0.252851
Epoch 156
Validation prc-auc = 0.265534
Epoch 157
Validation prc-auc = 0.283059
Epoch 158
Validation prc-auc = 0.297042
Epoch 159
Loss = 5.0927e-01, PNorm = 35.7662, GNorm = 1.1752, lr_0 = 7.7095e-04
Validation prc-auc = 0.308799
Epoch 160
Validation prc-auc = 0.324874
Epoch 161
Validation prc-auc = 0.326476
Epoch 162
Validation prc-auc = 0.329440
Epoch 163
Validation prc-auc = 0.325333
Epoch 164
Loss = 5.6491e-01, PNorm = 35.8484, GNorm = 2.4652, lr_0 = 7.6436e-04
Validation prc-auc = 0.327394
Epoch 165
Validation prc-auc = 0.282312
Epoch 166
Validation prc-auc = 0.272873
Epoch 167
Validation prc-auc = 0.251110
Epoch 168
Validation prc-auc = 0.248421
Epoch 169
Loss = 5.2883e-01, PNorm = 35.9405, GNorm = 1.4843, lr_0 = 7.5782e-04
Validation prc-auc = 0.266272
Epoch 170
Validation prc-auc = 0.315313
Epoch 171
Validation prc-auc = 0.334549
Epoch 172
Validation prc-auc = 0.325687
Epoch 173
Validation prc-auc = 0.323852
Epoch 174
Loss = 5.5542e-01, PNorm = 36.0559, GNorm = 0.9774, lr_0 = 7.5134e-04
Validation prc-auc = 0.310057
Epoch 175
Validation prc-auc = 0.287845
Epoch 176
Validation prc-auc = 0.261314
Epoch 177
Validation prc-auc = 0.255245
Epoch 178
Validation prc-auc = 0.255463
Epoch 179
Loss = 5.1378e-01, PNorm = 36.1572, GNorm = 1.4539, lr_0 = 7.4492e-04
Validation prc-auc = 0.250611
Epoch 180
Validation prc-auc = 0.255580
Epoch 181
Validation prc-auc = 0.262575
Epoch 182
Validation prc-auc = 0.270481
Epoch 183
Validation prc-auc = 0.264096
Epoch 184
Loss = 5.5454e-01, PNorm = 36.2877, GNorm = 2.0831, lr_0 = 7.3855e-04
Validation prc-auc = 0.261845
Epoch 185
Validation prc-auc = 0.270326
Epoch 186
Validation prc-auc = 0.274601
Epoch 187
Validation prc-auc = 0.275703
Epoch 188
Validation prc-auc = 0.257480
Epoch 189
Loss = 5.7044e-01, PNorm = 36.4121, GNorm = 1.2773, lr_0 = 7.3224e-04
Validation prc-auc = 0.257233
Epoch 190
Validation prc-auc = 0.257887
Epoch 191
Validation prc-auc = 0.260777
Epoch 192
Validation prc-auc = 0.270306
Epoch 193
Validation prc-auc = 0.267797
Epoch 194
Loss = 5.4831e-01, PNorm = 36.5559, GNorm = 2.3587, lr_0 = 7.2598e-04
Validation prc-auc = 0.277344
Epoch 195
Validation prc-auc = 0.272291
Epoch 196
Validation prc-auc = 0.270336
Epoch 197
Validation prc-auc = 0.267699
Epoch 198
Validation prc-auc = 0.267387
Epoch 199
Loss = 5.1214e-01, PNorm = 36.6563, GNorm = 1.4208, lr_0 = 7.1977e-04
Validation prc-auc = 0.284980
Epoch 200
Validation prc-auc = 0.322088
Epoch 201
Validation prc-auc = 0.328857
Epoch 202
Validation prc-auc = 0.320470
Epoch 203
Validation prc-auc = 0.335427
Epoch 204
Loss = 5.4738e-01, PNorm = 36.7324, GNorm = 1.3656, lr_0 = 7.1362e-04
Validation prc-auc = 0.314972
Epoch 205
Validation prc-auc = 0.281995
Epoch 206
Validation prc-auc = 0.265097
Epoch 207
Validation prc-auc = 0.279279
Epoch 208
Validation prc-auc = 0.314587
Epoch 209
Loss = 4.8512e-01, PNorm = 36.8426, GNorm = 1.1588, lr_0 = 7.0752e-04
Validation prc-auc = 0.333137
Epoch 210
Validation prc-auc = 0.346253
Epoch 211
Validation prc-auc = 0.332605
Epoch 212
Validation prc-auc = 0.277260
Epoch 213
Validation prc-auc = 0.254348
Epoch 214
Loss = 5.2782e-01, PNorm = 36.9299, GNorm = 2.4380, lr_0 = 7.0147e-04
Validation prc-auc = 0.203398
Epoch 215
Validation prc-auc = 0.252209
Epoch 216
Validation prc-auc = 0.245875
Epoch 217
Validation prc-auc = 0.262718
Epoch 218
Validation prc-auc = 0.286926
Epoch 219
Loss = 5.8539e-01, PNorm = 37.0649, GNorm = 1.0501, lr_0 = 6.9548e-04
Validation prc-auc = 0.263954
Epoch 220
Validation prc-auc = 0.239350
Epoch 221
Validation prc-auc = 0.242202
Epoch 222
Validation prc-auc = 0.248059
Epoch 223
Validation prc-auc = 0.256992
Epoch 224
Loss = 5.5673e-01, PNorm = 37.1846, GNorm = 1.4802, lr_0 = 6.8953e-04
Validation prc-auc = 0.254368
Epoch 225
Validation prc-auc = 0.246712
Epoch 226
Validation prc-auc = 0.249264
Epoch 227
Validation prc-auc = 0.255054
Epoch 228
Validation prc-auc = 0.257743
Epoch 229
Loss = 4.9421e-01, PNorm = 37.3408, GNorm = 1.1160, lr_0 = 6.8364e-04
Validation prc-auc = 0.258031
Epoch 230
Validation prc-auc = 0.248928
Epoch 231
Validation prc-auc = 0.248652
Epoch 232
Validation prc-auc = 0.269538
Epoch 233
Validation prc-auc = 0.183482
Epoch 234
Loss = 5.2865e-01, PNorm = 37.4596, GNorm = 1.7099, lr_0 = 6.7779e-04
Validation prc-auc = 0.188794
Epoch 235
Validation prc-auc = 0.255342
Epoch 236
Validation prc-auc = 0.244011
Epoch 237
Validation prc-auc = 0.253213
Epoch 238
Validation prc-auc = 0.284131
Epoch 239
Loss = 5.3605e-01, PNorm = 37.5934, GNorm = 1.0761, lr_0 = 6.7200e-04
Validation prc-auc = 0.308936
Epoch 240
Validation prc-auc = 0.302761
Epoch 241
Validation prc-auc = 0.281392
Epoch 242
Validation prc-auc = 0.268392
Epoch 243
Validation prc-auc = 0.268249
Epoch 244
Loss = 5.1201e-01, PNorm = 37.6964, GNorm = 2.2629, lr_0 = 6.6625e-04
Validation prc-auc = 0.271171
Epoch 245
Validation prc-auc = 0.297133
Epoch 246
Validation prc-auc = 0.297144
Epoch 247
Validation prc-auc = 0.283399
Epoch 248
Validation prc-auc = 0.262176
Epoch 249
Loss = 5.1280e-01, PNorm = 37.7810, GNorm = 1.6654, lr_0 = 6.6056e-04
Validation prc-auc = 0.248853
Epoch 250
Validation prc-auc = 0.261610
Epoch 251
Validation prc-auc = 0.287371
Epoch 252
Validation prc-auc = 0.283450
Epoch 253
Validation prc-auc = 0.274248
Epoch 254
Loss = 5.1075e-01, PNorm = 37.8569, GNorm = 1.3488, lr_0 = 6.5491e-04
Validation prc-auc = 0.257408
Epoch 255
Validation prc-auc = 0.251404
Epoch 256
Validation prc-auc = 0.261621
Epoch 257
Validation prc-auc = 0.274297
Epoch 258
Validation prc-auc = 0.286447
Epoch 259
Loss = 4.9716e-01, PNorm = 37.9515, GNorm = 2.0696, lr_0 = 6.4931e-04
Validation prc-auc = 0.282397
Epoch 260
Validation prc-auc = 0.284919
Epoch 261
Validation prc-auc = 0.324630
Epoch 262
Validation prc-auc = 0.336193
Epoch 263
Validation prc-auc = 0.352448
Epoch 264
Loss = 5.0802e-01, PNorm = 38.0486, GNorm = 1.4765, lr_0 = 6.4376e-04
Validation prc-auc = 0.349863
Epoch 265
Validation prc-auc = 0.336547
Epoch 266
Validation prc-auc = 0.317605
Epoch 267
Validation prc-auc = 0.287673
Epoch 268
Validation prc-auc = 0.281289
Epoch 269
Loss = 5.2080e-01, PNorm = 38.1293, GNorm = 1.4339, lr_0 = 6.3826e-04
Validation prc-auc = 0.275428
Epoch 270
Validation prc-auc = 0.266025
Epoch 271
Validation prc-auc = 0.263626
Epoch 272
Validation prc-auc = 0.265800
Epoch 273
Validation prc-auc = 0.302168
Epoch 274
Loss = 4.8865e-01, PNorm = 38.2130, GNorm = 1.7368, lr_0 = 6.3280e-04
Validation prc-auc = 0.320336
Epoch 275
Validation prc-auc = 0.313022
Epoch 276
Validation prc-auc = 0.279403
Epoch 277
Validation prc-auc = 0.260720
Epoch 278
Validation prc-auc = 0.255796
Epoch 279
Loss = 5.0269e-01, PNorm = 38.2863, GNorm = 1.0172, lr_0 = 6.2739e-04
Validation prc-auc = 0.259098
Epoch 280
Validation prc-auc = 0.242019
Epoch 281
Validation prc-auc = 0.248623
Epoch 282
Validation prc-auc = 0.246600
Epoch 283
Validation prc-auc = 0.246306
Epoch 284
Loss = 5.1872e-01, PNorm = 38.4044, GNorm = 1.1958, lr_0 = 6.2203e-04
Validation prc-auc = 0.267673
Epoch 285
Validation prc-auc = 0.293976
Epoch 286
Validation prc-auc = 0.294099
Epoch 287
Validation prc-auc = 0.267211
Epoch 288
Validation prc-auc = 0.256981
Epoch 289
Loss = 5.1507e-01, PNorm = 38.5231, GNorm = 0.8936, lr_0 = 6.1671e-04
Validation prc-auc = 0.266966
Epoch 290
Validation prc-auc = 0.289983
Epoch 291
Validation prc-auc = 0.310127
Epoch 292
Validation prc-auc = 0.299221
Epoch 293
Validation prc-auc = 0.266449
Epoch 294
Loss = 5.3665e-01, PNorm = 38.6255, GNorm = 1.6390, lr_0 = 6.1144e-04
Validation prc-auc = 0.254306
Epoch 295
Validation prc-auc = 0.256913
Epoch 296
Validation prc-auc = 0.269608
Epoch 297
Validation prc-auc = 0.271396
Epoch 298
Validation prc-auc = 0.266118
Epoch 299
Loss = 4.8650e-01, PNorm = 38.7265, GNorm = 1.1489, lr_0 = 6.0621e-04
Validation prc-auc = 0.260106
Model 0 best validation prc-auc = 0.537809 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.428876
Ensemble test prc-auc = 0.428876
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.459733
Epoch 1
Validation prc-auc = 0.458251
Epoch 2
Validation prc-auc = 0.464586
Epoch 3
Validation prc-auc = 0.461181
Epoch 4
Loss = 7.9843e-01, PNorm = 33.2276, GNorm = 6.6745, lr_0 = 6.5000e-04
Validation prc-auc = 0.513511
Epoch 5
Validation prc-auc = 0.459949
Epoch 6
Validation prc-auc = 0.460275
Epoch 7
Validation prc-auc = 0.486112
Epoch 8
Validation prc-auc = 0.457765
Epoch 9
Loss = 6.8843e-01, PNorm = 33.2681, GNorm = 3.8124, lr_0 = 9.9743e-04
Validation prc-auc = 0.399759
Epoch 10
Validation prc-auc = 0.474254
Epoch 11
Validation prc-auc = 0.459681
Epoch 12
Validation prc-auc = 0.466774
Epoch 13
Validation prc-auc = 0.463125
Epoch 14
Loss = 7.8958e-01, PNorm = 33.3426, GNorm = 6.3330, lr_0 = 9.8890e-04
Validation prc-auc = 0.459735
Epoch 15
Validation prc-auc = 0.156806
Epoch 16
Validation prc-auc = 0.318025
Epoch 17
Validation prc-auc = 0.348807
Epoch 18
Validation prc-auc = 0.479594
Epoch 19
Loss = 6.8911e-01, PNorm = 33.4233, GNorm = 3.8082, lr_0 = 9.8045e-04
Validation prc-auc = 0.452858
Epoch 20
Validation prc-auc = 0.390225
Epoch 21
Validation prc-auc = 0.314307
Epoch 22
Validation prc-auc = 0.294397
Epoch 23
Validation prc-auc = 0.294951
Epoch 24
Loss = 5.5018e-01, PNorm = 33.4977, GNorm = 4.4456, lr_0 = 9.7207e-04
Validation prc-auc = 0.325349
Epoch 25
Validation prc-auc = 0.412118
Epoch 26
Validation prc-auc = 0.447124
Epoch 27
Validation prc-auc = 0.391273
Epoch 28
Validation prc-auc = 0.375227
Epoch 29
Loss = 6.0539e-01, PNorm = 33.5655, GNorm = 2.4741, lr_0 = 9.6376e-04
Validation prc-auc = 0.309452
Epoch 30
Validation prc-auc = 0.321481
Epoch 31
Validation prc-auc = 0.305196
Epoch 32
Validation prc-auc = 0.304824
Epoch 33
Validation prc-auc = 0.320323
Epoch 34
Loss = 6.3910e-01, PNorm = 33.6431, GNorm = 5.8722, lr_0 = 9.5552e-04
Validation prc-auc = 0.351178
Epoch 35
Validation prc-auc = 0.297785
Epoch 36
Validation prc-auc = 0.304173
Epoch 37
Validation prc-auc = 0.329885
Epoch 38
Validation prc-auc = 0.368992
Epoch 39
Loss = 6.8813e-01, PNorm = 33.7468, GNorm = 5.9809, lr_0 = 9.4735e-04
Validation prc-auc = 0.457753
Epoch 40
Validation prc-auc = 0.475449
Epoch 41
Validation prc-auc = 0.444913
Epoch 42
Validation prc-auc = 0.432542
Epoch 43
Validation prc-auc = 0.325514
Epoch 44
Loss = 5.5279e-01, PNorm = 33.8266, GNorm = 3.7779, lr_0 = 9.3925e-04
Validation prc-auc = 0.290305
Epoch 45
Validation prc-auc = 0.318440
Epoch 46
Validation prc-auc = 0.304384
Epoch 47
Validation prc-auc = 0.277119
Epoch 48
Validation prc-auc = 0.292385
Epoch 49
Loss = 5.3638e-01, PNorm = 33.9074, GNorm = 1.4838, lr_0 = 9.3122e-04
Validation prc-auc = 0.304857
Epoch 50
Validation prc-auc = 0.323061
Epoch 51
Validation prc-auc = 0.288006
Epoch 52
Validation prc-auc = 0.267987
Epoch 53
Validation prc-auc = 0.301544
Epoch 54
Loss = 6.6251e-01, PNorm = 33.9864, GNorm = 5.4243, lr_0 = 9.2326e-04
Validation prc-auc = 0.259098
Epoch 55
Validation prc-auc = 0.312360
Epoch 56
Validation prc-auc = 0.276714
Epoch 57
Validation prc-auc = 0.249356
Epoch 58
Validation prc-auc = 0.250057
Epoch 59
Loss = 5.8268e-01, PNorm = 34.0765, GNorm = 1.6226, lr_0 = 9.1537e-04
Validation prc-auc = 0.269930
Epoch 60
Validation prc-auc = 0.281051
Epoch 61
Validation prc-auc = 0.285912
Epoch 62
Validation prc-auc = 0.325728
Epoch 63
Validation prc-auc = 0.379218
Epoch 64
Loss = 5.4053e-01, PNorm = 34.1848, GNorm = 1.9955, lr_0 = 9.0754e-04
Validation prc-auc = 0.392446
Epoch 65
Validation prc-auc = 0.375743
Epoch 66
Validation prc-auc = 0.367331
Epoch 67
Validation prc-auc = 0.318982
Epoch 68
Validation prc-auc = 0.261564
Epoch 69
Loss = 5.1093e-01, PNorm = 34.2633, GNorm = 1.6609, lr_0 = 8.9978e-04
Validation prc-auc = 0.324775
Epoch 70
Validation prc-auc = 0.328697
Epoch 71
Validation prc-auc = 0.301754
Epoch 72
Validation prc-auc = 0.296206
Epoch 73
Validation prc-auc = 0.314998
Epoch 74
Loss = 5.2369e-01, PNorm = 34.3695, GNorm = 2.1932, lr_0 = 8.9209e-04
Validation prc-auc = 0.347705
Epoch 75
Validation prc-auc = 0.421581
Epoch 76
Validation prc-auc = 0.445355
Epoch 77
Validation prc-auc = 0.459312
Epoch 78
Validation prc-auc = 0.458397
Epoch 79
Loss = 5.0344e-01, PNorm = 34.4684, GNorm = 1.6051, lr_0 = 8.8447e-04
Validation prc-auc = 0.447693
Epoch 80
Validation prc-auc = 0.458053
Epoch 81
Validation prc-auc = 0.448304
Epoch 82
Validation prc-auc = 0.374746
Epoch 83
Validation prc-auc = 0.299989
Epoch 84
Loss = 5.8970e-01, PNorm = 34.5298, GNorm = 3.1886, lr_0 = 8.7691e-04
Validation prc-auc = 0.201845
Epoch 85
Validation prc-auc = 0.248982
Epoch 86
Validation prc-auc = 0.265593
Epoch 87
Validation prc-auc = 0.258987
Epoch 88
Validation prc-auc = 0.257264
Epoch 89
Loss = 5.5440e-01, PNorm = 34.6508, GNorm = 1.3870, lr_0 = 8.6941e-04
Validation prc-auc = 0.274168
Epoch 90
Validation prc-auc = 0.273742
Epoch 91
Validation prc-auc = 0.259581
Epoch 92
Validation prc-auc = 0.255323
Epoch 93
Validation prc-auc = 0.265471
Epoch 94
Loss = 5.3303e-01, PNorm = 34.7407, GNorm = 1.3132, lr_0 = 8.6198e-04
Validation prc-auc = 0.283499
Epoch 95
Validation prc-auc = 0.284868
Epoch 96
Validation prc-auc = 0.249978
Epoch 97
Validation prc-auc = 0.291457
Epoch 98
Validation prc-auc = 0.310243
Epoch 99
Loss = 5.7326e-01, PNorm = 34.8353, GNorm = 1.4950, lr_0 = 8.5461e-04
Validation prc-auc = 0.314242
Epoch 100
Validation prc-auc = 0.306464
Epoch 101
Validation prc-auc = 0.304883
Epoch 102
Validation prc-auc = 0.336914
Epoch 103
Validation prc-auc = 0.385814
Epoch 104
Loss = 5.5806e-01, PNorm = 34.9765, GNorm = 1.3405, lr_0 = 8.4730e-04
Validation prc-auc = 0.409274
Epoch 105
Validation prc-auc = 0.395004
Epoch 106
Validation prc-auc = 0.388901
Epoch 107
Validation prc-auc = 0.364111
Epoch 108
Validation prc-auc = 0.335081
Epoch 109
Loss = 5.4725e-01, PNorm = 35.0739, GNorm = 1.9156, lr_0 = 8.4006e-04
Validation prc-auc = 0.327640
Epoch 110
Validation prc-auc = 0.284466
Epoch 111
Validation prc-auc = 0.262103
Epoch 112
Validation prc-auc = 0.262032
Epoch 113
Validation prc-auc = 0.270667
Epoch 114
Loss = 5.1758e-01, PNorm = 35.1575, GNorm = 1.4116, lr_0 = 8.3288e-04
Validation prc-auc = 0.276170
Epoch 115
Validation prc-auc = 0.267393
Epoch 116
Validation prc-auc = 0.252973
Epoch 117
Validation prc-auc = 0.251045
Epoch 118
Validation prc-auc = 0.296680
Epoch 119
Loss = 5.7839e-01, PNorm = 35.2555, GNorm = 1.8946, lr_0 = 8.2576e-04
Validation prc-auc = 0.292701
Epoch 120
Validation prc-auc = 0.278257
Epoch 121
Validation prc-auc = 0.278317
Epoch 122
Validation prc-auc = 0.287285
Epoch 123
Validation prc-auc = 0.303704
Epoch 124
Loss = 5.5674e-01, PNorm = 35.3458, GNorm = 2.0648, lr_0 = 8.1870e-04
Validation prc-auc = 0.276042
Epoch 125
Validation prc-auc = 0.280530
Epoch 126
Validation prc-auc = 0.313670
Epoch 127
Validation prc-auc = 0.316611
Epoch 128
Validation prc-auc = 0.283572
Epoch 129
Loss = 5.3611e-01, PNorm = 35.4292, GNorm = 1.5291, lr_0 = 8.1170e-04
Validation prc-auc = 0.256204
Epoch 130
Validation prc-auc = 0.265680
Epoch 131
Validation prc-auc = 0.266921
Epoch 132
Validation prc-auc = 0.291619
Epoch 133
Validation prc-auc = 0.314352
Epoch 134
Loss = 5.0380e-01, PNorm = 35.5219, GNorm = 2.0771, lr_0 = 8.0476e-04
Validation prc-auc = 0.326934
Epoch 135
Validation prc-auc = 0.343406
Epoch 136
Validation prc-auc = 0.338798
Epoch 137
Validation prc-auc = 0.323475
Epoch 138
Validation prc-auc = 0.313974
Epoch 139
Loss = 5.8046e-01, PNorm = 35.5975, GNorm = 3.1306, lr_0 = 7.9788e-04
Validation prc-auc = 0.312784
Epoch 140
Validation prc-auc = 0.348372
Epoch 141
Validation prc-auc = 0.311138
Epoch 142
Validation prc-auc = 0.250184
Epoch 143
Validation prc-auc = 0.243620
Epoch 144
Loss = 5.6110e-01, PNorm = 35.6675, GNorm = 1.1986, lr_0 = 7.9106e-04
Validation prc-auc = 0.262697
Epoch 145
Validation prc-auc = 0.297983
Epoch 146
Validation prc-auc = 0.273914
Epoch 147
Validation prc-auc = 0.303319
Epoch 148
Validation prc-auc = 0.321707
Epoch 149
Loss = 5.1980e-01, PNorm = 35.7689, GNorm = 1.3109, lr_0 = 7.8430e-04
Validation prc-auc = 0.350878
Epoch 150
Validation prc-auc = 0.311503
Epoch 151
Validation prc-auc = 0.258848
Epoch 152
Validation prc-auc = 0.248430
Epoch 153
Validation prc-auc = 0.268251
Epoch 154
Loss = 5.1539e-01, PNorm = 35.8696, GNorm = 2.0165, lr_0 = 7.7759e-04
Validation prc-auc = 0.275974
Epoch 155
Validation prc-auc = 0.272049
Epoch 156
Validation prc-auc = 0.260224
Epoch 157
Validation prc-auc = 0.279289
Epoch 158
Validation prc-auc = 0.294915
Epoch 159
Loss = 4.7895e-01, PNorm = 35.9728, GNorm = 1.5758, lr_0 = 7.7095e-04
Validation prc-auc = 0.318830
Epoch 160
Validation prc-auc = 0.292603
Epoch 161
Validation prc-auc = 0.279676
Epoch 162
Validation prc-auc = 0.283207
Epoch 163
Validation prc-auc = 0.284927
Epoch 164
Loss = 4.9963e-01, PNorm = 36.0752, GNorm = 1.1993, lr_0 = 7.6436e-04
Validation prc-auc = 0.258049
Epoch 165
Validation prc-auc = 0.255651
Epoch 166
Validation prc-auc = 0.272252
Epoch 167
Validation prc-auc = 0.291183
Epoch 168
Validation prc-auc = 0.314421
Epoch 169
Loss = 5.2599e-01, PNorm = 36.1968, GNorm = 1.2296, lr_0 = 7.5782e-04
Validation prc-auc = 0.300973
Epoch 170
Validation prc-auc = 0.257821
Epoch 171
Validation prc-auc = 0.251714
Epoch 172
Validation prc-auc = 0.267104
Epoch 173
Validation prc-auc = 0.266667
Epoch 174
Loss = 5.0249e-01, PNorm = 36.3313, GNorm = 1.3744, lr_0 = 7.5134e-04
Validation prc-auc = 0.264917
Epoch 175
Validation prc-auc = 0.256427
Epoch 176
Validation prc-auc = 0.254313
Epoch 177
Validation prc-auc = 0.264804
Epoch 178
Validation prc-auc = 0.262329
Epoch 179
Loss = 5.0971e-01, PNorm = 36.4648, GNorm = 1.6875, lr_0 = 7.4492e-04
Validation prc-auc = 0.258295
Epoch 180
Validation prc-auc = 0.268904
Epoch 181
Validation prc-auc = 0.263417
Epoch 182
Validation prc-auc = 0.263655
Epoch 183
Validation prc-auc = 0.248407
Epoch 184
Loss = 5.0865e-01, PNorm = 36.5937, GNorm = 1.7589, lr_0 = 7.3855e-04
Validation prc-auc = 0.248545
Epoch 185
Validation prc-auc = 0.272688
Epoch 186
Validation prc-auc = 0.291209
Epoch 187
Validation prc-auc = 0.319051
Epoch 188
Validation prc-auc = 0.336260
Epoch 189
Loss = 4.8857e-01, PNorm = 36.7019, GNorm = 1.3210, lr_0 = 7.3224e-04
Validation prc-auc = 0.324877
Epoch 190
Validation prc-auc = 0.323321
Epoch 191
Validation prc-auc = 0.324883
Epoch 192
Validation prc-auc = 0.324779
Epoch 193
Validation prc-auc = 0.332566
Epoch 194
Loss = 5.4846e-01, PNorm = 36.7798, GNorm = 2.8873, lr_0 = 7.2598e-04
Validation prc-auc = 0.281223
Epoch 195
Validation prc-auc = 0.264941
Epoch 196
Validation prc-auc = 0.271871
Epoch 197
Validation prc-auc = 0.230872
Epoch 198
Validation prc-auc = 0.246891
Epoch 199
Loss = 5.3441e-01, PNorm = 36.8852, GNorm = 1.2337, lr_0 = 7.1977e-04
Validation prc-auc = 0.250146
Epoch 200
Validation prc-auc = 0.287190
Epoch 201
Validation prc-auc = 0.340588
Epoch 202
Validation prc-auc = 0.343825
Epoch 203
Validation prc-auc = 0.332406
Epoch 204
Loss = 5.6062e-01, PNorm = 36.9962, GNorm = 1.3194, lr_0 = 7.1362e-04
Validation prc-auc = 0.327814
Epoch 205
Validation prc-auc = 0.329974
Epoch 206
Validation prc-auc = 0.330186
Epoch 207
Validation prc-auc = 0.315548
Epoch 208
Validation prc-auc = 0.281864
Epoch 209
Loss = 5.0717e-01, PNorm = 37.0631, GNorm = 2.8957, lr_0 = 7.0752e-04
Validation prc-auc = 0.267772
Epoch 210
Validation prc-auc = 0.245427
Epoch 211
Validation prc-auc = 0.240914
Epoch 212
Validation prc-auc = 0.260594
Epoch 213
Validation prc-auc = 0.292101
Epoch 214
Loss = 5.2187e-01, PNorm = 37.1705, GNorm = 2.8268, lr_0 = 7.0147e-04
Validation prc-auc = 0.283956
Epoch 215
Validation prc-auc = 0.277581
Epoch 216
Validation prc-auc = 0.298250
Epoch 217
Validation prc-auc = 0.292703
Epoch 218
Validation prc-auc = 0.270268
Epoch 219
Loss = 5.2861e-01, PNorm = 37.2777, GNorm = 1.3683, lr_0 = 6.9548e-04
Validation prc-auc = 0.246072
Epoch 220
Validation prc-auc = 0.259415
Epoch 221
Validation prc-auc = 0.283163
Epoch 222
Validation prc-auc = 0.323817
Epoch 223
Validation prc-auc = 0.346626
Epoch 224
Loss = 4.8465e-01, PNorm = 37.4041, GNorm = 1.3528, lr_0 = 6.8953e-04
Validation prc-auc = 0.343667
Epoch 225
Validation prc-auc = 0.323702
Epoch 226
Validation prc-auc = 0.301192
Epoch 227
Validation prc-auc = 0.257540
Epoch 228
Validation prc-auc = 0.192851
Epoch 229
Loss = 5.1033e-01, PNorm = 37.4994, GNorm = 1.4069, lr_0 = 6.8364e-04
Validation prc-auc = 0.182714
Epoch 230
Validation prc-auc = 0.252429
Epoch 231
Validation prc-auc = 0.241836
Epoch 232
Validation prc-auc = 0.266170
Epoch 233
Validation prc-auc = 0.291024
Epoch 234
Loss = 5.1063e-01, PNorm = 37.6090, GNorm = 1.2354, lr_0 = 6.7779e-04
Validation prc-auc = 0.282662
Epoch 235
Validation prc-auc = 0.263673
Epoch 236
Validation prc-auc = 0.252941
Epoch 237
Validation prc-auc = 0.248698
Epoch 238
Validation prc-auc = 0.260109
Epoch 239
Loss = 4.7961e-01, PNorm = 37.6965, GNorm = 1.2290, lr_0 = 6.7200e-04
Validation prc-auc = 0.266227
Epoch 240
Validation prc-auc = 0.263023
Epoch 241
Validation prc-auc = 0.252230
Epoch 242
Validation prc-auc = 0.251916
Epoch 243
Validation prc-auc = 0.247918
Epoch 244
Loss = 4.6450e-01, PNorm = 37.8055, GNorm = 1.4155, lr_0 = 6.6625e-04
Validation prc-auc = 0.253307
Epoch 245
Validation prc-auc = 0.257405
Epoch 246
Validation prc-auc = 0.262967
Epoch 247
Validation prc-auc = 0.267757
Epoch 248
Validation prc-auc = 0.261609
Epoch 249
Loss = 5.0222e-01, PNorm = 37.9164, GNorm = 1.5954, lr_0 = 6.6056e-04
Validation prc-auc = 0.253167
Epoch 250
Validation prc-auc = 0.240386
Epoch 251
Validation prc-auc = 0.255087
Epoch 252
Validation prc-auc = 0.264674
Epoch 253
Validation prc-auc = 0.312913
Epoch 254
Loss = 4.6142e-01, PNorm = 38.0493, GNorm = 1.2201, lr_0 = 6.5491e-04
Validation prc-auc = 0.331914
Epoch 255
Validation prc-auc = 0.337330
Epoch 256
Validation prc-auc = 0.340905
Epoch 257
Validation prc-auc = 0.324353
Epoch 258
Validation prc-auc = 0.308256
Epoch 259
Loss = 5.1954e-01, PNorm = 38.1553, GNorm = 1.5162, lr_0 = 6.4931e-04
Validation prc-auc = 0.307490
Epoch 260
Validation prc-auc = 0.321824
Epoch 261
Validation prc-auc = 0.316291
Epoch 262
Validation prc-auc = 0.310377
Epoch 263
Validation prc-auc = 0.283490
Epoch 264
Loss = 4.8252e-01, PNorm = 38.2527, GNorm = 1.6312, lr_0 = 6.4376e-04
Validation prc-auc = 0.270276
Epoch 265
Validation prc-auc = 0.270572
Epoch 266
Validation prc-auc = 0.276334
Epoch 267
Validation prc-auc = 0.259112
Epoch 268
Validation prc-auc = 0.249501
Epoch 269
Loss = 4.8904e-01, PNorm = 38.3584, GNorm = 1.2570, lr_0 = 6.3826e-04
Validation prc-auc = 0.248353
Epoch 270
Validation prc-auc = 0.252329
Epoch 271
Validation prc-auc = 0.259884
Epoch 272
Validation prc-auc = 0.269629
Epoch 273
Validation prc-auc = 0.289107
Epoch 274
Loss = 5.4894e-01, PNorm = 38.4598, GNorm = 1.6048, lr_0 = 6.3280e-04
Validation prc-auc = 0.298448
Epoch 275
Validation prc-auc = 0.304769
Epoch 276
Validation prc-auc = 0.312950
Epoch 277
Validation prc-auc = 0.309298
Epoch 278
Validation prc-auc = 0.285530
Epoch 279
Loss = 4.9731e-01, PNorm = 38.5255, GNorm = 1.3040, lr_0 = 6.2739e-04
Validation prc-auc = 0.252186
Epoch 280
Validation prc-auc = 0.254488
Epoch 281
Validation prc-auc = 0.260425
Epoch 282
Validation prc-auc = 0.288600
Epoch 283
Validation prc-auc = 0.321690
Epoch 284
Loss = 5.6182e-01, PNorm = 38.6241, GNorm = 2.7258, lr_0 = 6.2203e-04
Validation prc-auc = 0.328371
Epoch 285
Validation prc-auc = 0.313173
Epoch 286
Validation prc-auc = 0.320820
Epoch 287
Validation prc-auc = 0.331190
Epoch 288
Validation prc-auc = 0.333695
Epoch 289
Loss = 5.6440e-01, PNorm = 38.7049, GNorm = 1.3623, lr_0 = 6.1671e-04
Validation prc-auc = 0.335971
Epoch 290
Validation prc-auc = 0.298119
Epoch 291
Validation prc-auc = 0.243716
Epoch 292
Validation prc-auc = 0.222137
Epoch 293
Validation prc-auc = 0.224808
Epoch 294
Loss = 5.2512e-01, PNorm = 38.7961, GNorm = 1.2744, lr_0 = 6.1144e-04
Validation prc-auc = 0.252820
Epoch 295
Validation prc-auc = 0.259204
Epoch 296
Validation prc-auc = 0.282390
Epoch 297
Validation prc-auc = 0.280992
Epoch 298
Validation prc-auc = 0.262220
Epoch 299
Loss = 5.1563e-01, PNorm = 38.9096, GNorm = 1.3782, lr_0 = 6.0621e-04
Validation prc-auc = 0.254208
Model 0 best validation prc-auc = 0.513511 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.432454
Ensemble test prc-auc = 0.432454
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456337
Epoch 1
Validation prc-auc = 0.459030
Epoch 2
Validation prc-auc = 0.456623
Epoch 3
Validation prc-auc = 0.461277
Epoch 4
Loss = 1.0300e+00, PNorm = 33.2246, GNorm = 4.1043, lr_0 = 6.5000e-04
Validation prc-auc = 0.461079
Epoch 5
Validation prc-auc = 0.510486
Epoch 6
Validation prc-auc = 0.460402
Epoch 7
Validation prc-auc = 0.474527
Epoch 8
Validation prc-auc = 0.139940
Epoch 9
Loss = 7.9556e-01, PNorm = 33.2668, GNorm = 4.6319, lr_0 = 9.9743e-04
Validation prc-auc = 0.464290
Epoch 10
Validation prc-auc = 0.467401
Epoch 11
Validation prc-auc = 0.114479
Epoch 12
Validation prc-auc = 0.464132
Epoch 13
Validation prc-auc = 0.465891
Epoch 14
Loss = 7.1742e-01, PNorm = 33.3462, GNorm = 7.4478, lr_0 = 9.8890e-04
Validation prc-auc = 0.480474
Epoch 15
Validation prc-auc = 0.485242
Epoch 16
Validation prc-auc = 0.447890
Epoch 17
Validation prc-auc = 0.334766
Epoch 18
Validation prc-auc = 0.339148
Epoch 19
Loss = 6.5863e-01, PNorm = 33.4203, GNorm = 6.0257, lr_0 = 9.8045e-04
Validation prc-auc = 0.309897
Epoch 20
Validation prc-auc = 0.318095
Epoch 21
Validation prc-auc = 0.450967
Epoch 22
Validation prc-auc = 0.468617
Epoch 23
Validation prc-auc = 0.475555
Epoch 24
Loss = 5.3201e-01, PNorm = 33.5114, GNorm = 3.3261, lr_0 = 9.7207e-04
Validation prc-auc = 0.457702
Epoch 25
Validation prc-auc = 0.457068
Epoch 26
Validation prc-auc = 0.458122
Epoch 27
Validation prc-auc = 0.476243
Epoch 28
Validation prc-auc = 0.476829
Epoch 29
Loss = 5.3880e-01, PNorm = 33.5671, GNorm = 2.3775, lr_0 = 9.6376e-04
Validation prc-auc = 0.456615
Epoch 30
Validation prc-auc = 0.458584
Epoch 31
Validation prc-auc = 0.328323
Epoch 32
Validation prc-auc = 0.303837
Epoch 33
Validation prc-auc = 0.290810
Epoch 34
Loss = 5.8542e-01, PNorm = 33.6185, GNorm = 2.0999, lr_0 = 9.5552e-04
Validation prc-auc = 0.310596
Epoch 35
Validation prc-auc = 0.348288
Epoch 36
Validation prc-auc = 0.325014
Epoch 37
Validation prc-auc = 0.301679
Epoch 38
Validation prc-auc = 0.310931
Epoch 39
Loss = 5.9294e-01, PNorm = 33.7028, GNorm = 4.7436, lr_0 = 9.4735e-04
Validation prc-auc = 0.336953
Epoch 40
Validation prc-auc = 0.366129
Epoch 41
Validation prc-auc = 0.440664
Epoch 42
Validation prc-auc = 0.483444
Epoch 43
Validation prc-auc = 0.452596
Epoch 44
Loss = 5.7220e-01, PNorm = 33.7879, GNorm = 4.1858, lr_0 = 9.3925e-04
Validation prc-auc = 0.451596
Epoch 45
Validation prc-auc = 0.482799
Epoch 46
Validation prc-auc = 0.460983
Epoch 47
Validation prc-auc = 0.318944
Epoch 48
Validation prc-auc = 0.278488
Epoch 49
Loss = 5.6075e-01, PNorm = 33.8404, GNorm = 1.7411, lr_0 = 9.3122e-04
Validation prc-auc = 0.303871
Epoch 50
Validation prc-auc = 0.262955
Epoch 51
Validation prc-auc = 0.252189
Epoch 52
Validation prc-auc = 0.252968
Epoch 53
Validation prc-auc = 0.282894
Epoch 54
Loss = 5.7449e-01, PNorm = 33.9177, GNorm = 1.5888, lr_0 = 9.2326e-04
Validation prc-auc = 0.286922
Epoch 55
Validation prc-auc = 0.256454
Epoch 56
Validation prc-auc = 0.287042
Epoch 57
Validation prc-auc = 0.324782
Epoch 58
Validation prc-auc = 0.286432
Epoch 59
Loss = 6.0986e-01, PNorm = 34.0048, GNorm = 1.3758, lr_0 = 9.1537e-04
Validation prc-auc = 0.243738
Epoch 60
Validation prc-auc = 0.243445
Epoch 61
Validation prc-auc = 0.277994
Epoch 62
Validation prc-auc = 0.302037
Epoch 63
Validation prc-auc = 0.297539
Epoch 64
Loss = 5.6302e-01, PNorm = 34.1233, GNorm = 3.8460, lr_0 = 9.0754e-04
Validation prc-auc = 0.392999
Epoch 65
Validation prc-auc = 0.374809
Epoch 66
Validation prc-auc = 0.294582
Epoch 67
Validation prc-auc = 0.275231
Epoch 68
Validation prc-auc = 0.238322
Epoch 69
Loss = 6.6061e-01, PNorm = 34.2161, GNorm = 2.0505, lr_0 = 8.9978e-04
Validation prc-auc = 0.241294
Epoch 70
Validation prc-auc = 0.283320
Epoch 71
Validation prc-auc = 0.303358
Epoch 72
Validation prc-auc = 0.317877
Epoch 73
Validation prc-auc = 0.313581
Epoch 74
Loss = 5.3006e-01, PNorm = 34.3369, GNorm = 1.7649, lr_0 = 8.9209e-04
Validation prc-auc = 0.325017
Epoch 75
Validation prc-auc = 0.304864
Epoch 76
Validation prc-auc = 0.258522
Epoch 77
Validation prc-auc = 0.248113
Epoch 78
Validation prc-auc = 0.216639
Epoch 79
Loss = 5.1875e-01, PNorm = 34.4341, GNorm = 2.2225, lr_0 = 8.8447e-04
Validation prc-auc = 0.256857
Epoch 80
Validation prc-auc = 0.261913
Epoch 81
Validation prc-auc = 0.285264
Epoch 82
Validation prc-auc = 0.318655
Epoch 83
Validation prc-auc = 0.323780
Epoch 84
Loss = 6.4632e-01, PNorm = 34.5529, GNorm = 2.9043, lr_0 = 8.7691e-04
Validation prc-auc = 0.345155
Epoch 85
Validation prc-auc = 0.327801
Epoch 86
Validation prc-auc = 0.326838
Epoch 87
Validation prc-auc = 0.334516
Epoch 88
Validation prc-auc = 0.333968
Epoch 89
Loss = 5.7038e-01, PNorm = 34.6273, GNorm = 2.4747, lr_0 = 8.6941e-04
Validation prc-auc = 0.258031
Epoch 90
Validation prc-auc = 0.251957
Epoch 91
Validation prc-auc = 0.251850
Epoch 92
Validation prc-auc = 0.263206
Epoch 93
Validation prc-auc = 0.336475
Epoch 94
Loss = 5.5215e-01, PNorm = 34.7361, GNorm = 2.1576, lr_0 = 8.6198e-04
Validation prc-auc = 0.326101
Epoch 95
Validation prc-auc = 0.335427
Epoch 96
Validation prc-auc = 0.432167
Epoch 97
Validation prc-auc = 0.335018
Epoch 98
Validation prc-auc = 0.331474
Epoch 99
Loss = 5.1977e-01, PNorm = 34.8231, GNorm = 1.2280, lr_0 = 8.5461e-04
Validation prc-auc = 0.267394
Epoch 100
Validation prc-auc = 0.250071
Epoch 101
Validation prc-auc = 0.243390
Epoch 102
Validation prc-auc = 0.272014
Epoch 103
Validation prc-auc = 0.313599
Epoch 104
Loss = 5.8714e-01, PNorm = 34.9275, GNorm = 2.7089, lr_0 = 8.4730e-04
Validation prc-auc = 0.313798
Epoch 105
Validation prc-auc = 0.315660
Epoch 106
Validation prc-auc = 0.304441
Epoch 107
Validation prc-auc = 0.304128
Epoch 108
Validation prc-auc = 0.272559
Epoch 109
Loss = 5.2390e-01, PNorm = 35.0209, GNorm = 2.0624, lr_0 = 8.4006e-04
Validation prc-auc = 0.265565
Epoch 110
Validation prc-auc = 0.266824
Epoch 111
Validation prc-auc = 0.250457
Epoch 112
Validation prc-auc = 0.246098
Epoch 113
Validation prc-auc = 0.250775
Epoch 114
Loss = 5.3596e-01, PNorm = 35.1297, GNorm = 1.4228, lr_0 = 8.3288e-04
Validation prc-auc = 0.250831
Epoch 115
Validation prc-auc = 0.256167
Epoch 116
Validation prc-auc = 0.306782
Epoch 117
Validation prc-auc = 0.347687
Epoch 118
Validation prc-auc = 0.359868
Epoch 119
Loss = 5.6565e-01, PNorm = 35.2534, GNorm = 4.0075, lr_0 = 8.2576e-04
Validation prc-auc = 0.332321
Epoch 120
Validation prc-auc = 0.314369
Epoch 121
Validation prc-auc = 0.315134
Epoch 122
Validation prc-auc = 0.339097
Epoch 123
Validation prc-auc = 0.369847
Epoch 124
Loss = 5.7330e-01, PNorm = 35.3283, GNorm = 2.3152, lr_0 = 8.1870e-04
Validation prc-auc = 0.301277
Epoch 125
Validation prc-auc = 0.254916
Epoch 126
Validation prc-auc = 0.245581
Epoch 127
Validation prc-auc = 0.237063
Epoch 128
Validation prc-auc = 0.252357
Epoch 129
Loss = 5.3248e-01, PNorm = 35.4389, GNorm = 1.3703, lr_0 = 8.1170e-04
Validation prc-auc = 0.269626
Epoch 130
Validation prc-auc = 0.301471
Epoch 131
Validation prc-auc = 0.301365
Epoch 132
Validation prc-auc = 0.258072
Epoch 133
Validation prc-auc = 0.252627
Epoch 134
Loss = 5.3216e-01, PNorm = 35.5770, GNorm = 1.2673, lr_0 = 8.0476e-04
Validation prc-auc = 0.252994
Epoch 135
Validation prc-auc = 0.250338
Epoch 136
Validation prc-auc = 0.257332
Epoch 137
Validation prc-auc = 0.311465
Epoch 138
Validation prc-auc = 0.329546
Epoch 139
Loss = 5.3000e-01, PNorm = 35.7193, GNorm = 1.8832, lr_0 = 7.9788e-04
Validation prc-auc = 0.337402
Epoch 140
Validation prc-auc = 0.336332
Epoch 141
Validation prc-auc = 0.298009
Epoch 142
Validation prc-auc = 0.255387
Epoch 143
Validation prc-auc = 0.255436
Epoch 144
Loss = 5.0876e-01, PNorm = 35.8014, GNorm = 1.9966, lr_0 = 7.9106e-04
Validation prc-auc = 0.273005
Epoch 145
Validation prc-auc = 0.278289
Epoch 146
Validation prc-auc = 0.255023
Epoch 147
Validation prc-auc = 0.249893
Epoch 148
Validation prc-auc = 0.252744
Epoch 149
Loss = 5.8678e-01, PNorm = 35.8824, GNorm = 1.5983, lr_0 = 7.8430e-04
Validation prc-auc = 0.262795
Epoch 150
Validation prc-auc = 0.252602
Epoch 151
Validation prc-auc = 0.246031
Epoch 152
Validation prc-auc = 0.244827
Epoch 153
Validation prc-auc = 0.273510
Epoch 154
Loss = 5.2050e-01, PNorm = 35.9723, GNorm = 4.3002, lr_0 = 7.7759e-04
Validation prc-auc = 0.275248
Epoch 155
Validation prc-auc = 0.271903
Epoch 156
Validation prc-auc = 0.287140
Epoch 157
Validation prc-auc = 0.322538
Epoch 158
Validation prc-auc = 0.267621
Epoch 159
Loss = 5.4548e-01, PNorm = 36.0625, GNorm = 1.5707, lr_0 = 7.7095e-04
Validation prc-auc = 0.248842
Epoch 160
Validation prc-auc = 0.243937
Epoch 161
Validation prc-auc = 0.257816
Epoch 162
Validation prc-auc = 0.277394
Epoch 163
Validation prc-auc = 0.257206
Epoch 164
Loss = 5.3546e-01, PNorm = 36.1622, GNorm = 1.1973, lr_0 = 7.6436e-04
Validation prc-auc = 0.246610
Epoch 165
Validation prc-auc = 0.276378
Epoch 166
Validation prc-auc = 0.313904
Epoch 167
Validation prc-auc = 0.336579
Epoch 168
Validation prc-auc = 0.311275
Epoch 169
Loss = 5.1974e-01, PNorm = 36.2720, GNorm = 1.2105, lr_0 = 7.5782e-04
Validation prc-auc = 0.296498
Epoch 170
Validation prc-auc = 0.267706
Epoch 171
Validation prc-auc = 0.273230
Epoch 172
Validation prc-auc = 0.260966
Epoch 173
Validation prc-auc = 0.253201
Epoch 174
Loss = 5.2467e-01, PNorm = 36.3768, GNorm = 1.1825, lr_0 = 7.5134e-04
Validation prc-auc = 0.290499
Epoch 175
Validation prc-auc = 0.346926
Epoch 176
Validation prc-auc = 0.360864
Epoch 177
Validation prc-auc = 0.322458
Epoch 178
Validation prc-auc = 0.276010
Epoch 179
Loss = 5.2020e-01, PNorm = 36.4900, GNorm = 1.2374, lr_0 = 7.4492e-04
Validation prc-auc = 0.255374
Epoch 180
Validation prc-auc = 0.264402
Epoch 181
Validation prc-auc = 0.232935
Epoch 182
Validation prc-auc = 0.236941
Epoch 183
Validation prc-auc = 0.265400
Epoch 184
Loss = 5.1659e-01, PNorm = 36.6367, GNorm = 3.0486, lr_0 = 7.3855e-04
Validation prc-auc = 0.286089
Epoch 185
Validation prc-auc = 0.319431
Epoch 186
Validation prc-auc = 0.361616
Epoch 187
Validation prc-auc = 0.361755
Epoch 188
Validation prc-auc = 0.330303
Epoch 189
Loss = 4.8364e-01, PNorm = 36.7614, GNorm = 1.0130, lr_0 = 7.3224e-04
Validation prc-auc = 0.313736
Epoch 190
Validation prc-auc = 0.291104
Epoch 191
Validation prc-auc = 0.267352
Epoch 192
Validation prc-auc = 0.238117
Epoch 193
Validation prc-auc = 0.278374
Epoch 194
Loss = 5.3016e-01, PNorm = 36.8767, GNorm = 1.8657, lr_0 = 7.2598e-04
Validation prc-auc = 0.288481
Epoch 195
Validation prc-auc = 0.315314
Epoch 196
Validation prc-auc = 0.328710
Epoch 197
Validation prc-auc = 0.346570
Epoch 198
Validation prc-auc = 0.335101
Epoch 199
Loss = 5.2494e-01, PNorm = 36.9816, GNorm = 1.9158, lr_0 = 7.1977e-04
Validation prc-auc = 0.311357
Epoch 200
Validation prc-auc = 0.259071
Epoch 201
Validation prc-auc = 0.248168
Epoch 202
Validation prc-auc = 0.248279
Epoch 203
Validation prc-auc = 0.265493
Epoch 204
Loss = 5.2328e-01, PNorm = 37.0877, GNorm = 1.3421, lr_0 = 7.1362e-04
Validation prc-auc = 0.279687
Epoch 205
Validation prc-auc = 0.298471
Epoch 206
Validation prc-auc = 0.318321
Epoch 207
Validation prc-auc = 0.308221
Epoch 208
Validation prc-auc = 0.308524
Epoch 209
Loss = 4.8027e-01, PNorm = 37.1927, GNorm = 1.2222, lr_0 = 7.0752e-04
Validation prc-auc = 0.303031
Epoch 210
Validation prc-auc = 0.288618
Epoch 211
Validation prc-auc = 0.281146
Epoch 212
Validation prc-auc = 0.257407
Epoch 213
Validation prc-auc = 0.252626
Epoch 214
Loss = 5.4136e-01, PNorm = 37.2912, GNorm = 1.3204, lr_0 = 7.0147e-04
Validation prc-auc = 0.263429
Epoch 215
Validation prc-auc = 0.285105
Epoch 216
Validation prc-auc = 0.322620
Epoch 217
Validation prc-auc = 0.330475
Epoch 218
Validation prc-auc = 0.313417
Epoch 219
Loss = 5.6589e-01, PNorm = 37.4138, GNorm = 1.7739, lr_0 = 6.9548e-04
Validation prc-auc = 0.261269
Epoch 220
Validation prc-auc = 0.250623
Epoch 221
Validation prc-auc = 0.260916
Epoch 222
Validation prc-auc = 0.253034
Epoch 223
Validation prc-auc = 0.257952
Epoch 224
Loss = 5.3255e-01, PNorm = 37.5296, GNorm = 1.0800, lr_0 = 6.8953e-04
Validation prc-auc = 0.273924
Epoch 225
Validation prc-auc = 0.297738
Epoch 226
Validation prc-auc = 0.308667
Epoch 227
Validation prc-auc = 0.304527
Epoch 228
Validation prc-auc = 0.313085
Epoch 229
Loss = 5.1815e-01, PNorm = 37.6171, GNorm = 1.1272, lr_0 = 6.8364e-04
Validation prc-auc = 0.310799
Epoch 230
Validation prc-auc = 0.313068
Epoch 231
Validation prc-auc = 0.297383
Epoch 232
Validation prc-auc = 0.274467
Epoch 233
Validation prc-auc = 0.282113
Epoch 234
Loss = 5.2657e-01, PNorm = 37.6913, GNorm = 1.4773, lr_0 = 6.7779e-04
Validation prc-auc = 0.281749
Epoch 235
Validation prc-auc = 0.274243
Epoch 236
Validation prc-auc = 0.279118
Epoch 237
Validation prc-auc = 0.265645
Epoch 238
Validation prc-auc = 0.274027
Epoch 239
Loss = 4.4447e-01, PNorm = 37.7606, GNorm = 1.1572, lr_0 = 6.7200e-04
Validation prc-auc = 0.282581
Epoch 240
Validation prc-auc = 0.273278
Epoch 241
Validation prc-auc = 0.258514
Epoch 242
Validation prc-auc = 0.244527
Epoch 243
Validation prc-auc = 0.251321
Epoch 244
Loss = 4.8082e-01, PNorm = 37.8515, GNorm = 1.5123, lr_0 = 6.6625e-04
Validation prc-auc = 0.261680
Epoch 245
Validation prc-auc = 0.270340
Epoch 246
Validation prc-auc = 0.269627
Epoch 247
Validation prc-auc = 0.271744
Epoch 248
Validation prc-auc = 0.266552
Epoch 249
Loss = 5.1155e-01, PNorm = 37.9457, GNorm = 1.5005, lr_0 = 6.6056e-04
Validation prc-auc = 0.262808
Epoch 250
Validation prc-auc = 0.269672
Epoch 251
Validation prc-auc = 0.263393
Epoch 252
Validation prc-auc = 0.249706
Epoch 253
Validation prc-auc = 0.250027
Epoch 254
Loss = 5.1375e-01, PNorm = 38.0379, GNorm = 1.3708, lr_0 = 6.5491e-04
Validation prc-auc = 0.275861
Epoch 255
Validation prc-auc = 0.344164
Epoch 256
Validation prc-auc = 0.338981
Epoch 257
Validation prc-auc = 0.322196
Epoch 258
Validation prc-auc = 0.311407
Epoch 259
Loss = 4.8519e-01, PNorm = 38.1241, GNorm = 1.2333, lr_0 = 6.4931e-04
Validation prc-auc = 0.296089
Epoch 260
Validation prc-auc = 0.296111
Epoch 261
Validation prc-auc = 0.313364
Epoch 262
Validation prc-auc = 0.268754
Epoch 263
Validation prc-auc = 0.276469
Epoch 264
Loss = 5.1466e-01, PNorm = 38.1961, GNorm = 2.0971, lr_0 = 6.4376e-04
Validation prc-auc = 0.281854
Epoch 265
Validation prc-auc = 0.303459
Epoch 266
Validation prc-auc = 0.299475
Epoch 267
Validation prc-auc = 0.302445
Epoch 268
Validation prc-auc = 0.293025
Epoch 269
Loss = 5.4828e-01, PNorm = 38.2767, GNorm = 1.4606, lr_0 = 6.3826e-04
Validation prc-auc = 0.289464
Epoch 270
Validation prc-auc = 0.293690
Epoch 271
Validation prc-auc = 0.247170
Epoch 272
Validation prc-auc = 0.234395
Epoch 273
Validation prc-auc = 0.237227
Epoch 274
Loss = 5.3256e-01, PNorm = 38.3625, GNorm = 1.2881, lr_0 = 6.3280e-04
Validation prc-auc = 0.271019
Epoch 275
Validation prc-auc = 0.280315
Epoch 276
Validation prc-auc = 0.242136
Epoch 277
Validation prc-auc = 0.243132
Epoch 278
Validation prc-auc = 0.269839
Epoch 279
Loss = 5.5550e-01, PNorm = 38.5023, GNorm = 1.2482, lr_0 = 6.2739e-04
Validation prc-auc = 0.283141
Epoch 280
Validation prc-auc = 0.301703
Epoch 281
Validation prc-auc = 0.295430
Epoch 282
Validation prc-auc = 0.260940
Epoch 283
Validation prc-auc = 0.271706
Epoch 284
Loss = 5.1270e-01, PNorm = 38.6185, GNorm = 1.8692, lr_0 = 6.2203e-04
Validation prc-auc = 0.289058
Epoch 285
Validation prc-auc = 0.311608
Epoch 286
Validation prc-auc = 0.319643
Epoch 287
Validation prc-auc = 0.332381
Epoch 288
Validation prc-auc = 0.332329
Epoch 289
Loss = 5.2337e-01, PNorm = 38.7125, GNorm = 0.8180, lr_0 = 6.1671e-04
Validation prc-auc = 0.315409
Epoch 290
Validation prc-auc = 0.278975
Epoch 291
Validation prc-auc = 0.272434
Epoch 292
Validation prc-auc = 0.199088
Epoch 293
Validation prc-auc = 0.247119
Epoch 294
Loss = 5.3459e-01, PNorm = 38.8199, GNorm = 1.5619, lr_0 = 6.1144e-04
Validation prc-auc = 0.264634
Epoch 295
Validation prc-auc = 0.274059
Epoch 296
Validation prc-auc = 0.310189
Epoch 297
Validation prc-auc = 0.336171
Epoch 298
Validation prc-auc = 0.324666
Epoch 299
Loss = 6.0787e-01, PNorm = 38.9333, GNorm = 2.3387, lr_0 = 6.0621e-04
Validation prc-auc = 0.327068
Model 0 best validation prc-auc = 0.510486 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.443805
Ensemble test prc-auc = 0.443805
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456607
Epoch 1
Validation prc-auc = 0.459663
Epoch 2
Validation prc-auc = 0.463304
Epoch 3
Validation prc-auc = 0.461341
Epoch 4
Loss = 6.7180e-01, PNorm = 33.2249, GNorm = 2.0594, lr_0 = 6.5000e-04
Validation prc-auc = 0.463600
Epoch 5
Validation prc-auc = 0.462082
Epoch 6
Validation prc-auc = 0.481553
Epoch 7
Validation prc-auc = 0.505606
Epoch 8
Validation prc-auc = 0.461875
Epoch 9
Loss = 6.8795e-01, PNorm = 33.2730, GNorm = 3.5631, lr_0 = 9.9743e-04
Validation prc-auc = 0.426734
Epoch 10
Validation prc-auc = 0.336838
Epoch 11
Validation prc-auc = 0.403120
Epoch 12
Validation prc-auc = 0.484632
Epoch 13
Validation prc-auc = 0.471701
Epoch 14
Loss = 7.7244e-01, PNorm = 33.3571, GNorm = 6.9437, lr_0 = 9.8890e-04
Validation prc-auc = 0.477809
Epoch 15
Validation prc-auc = 0.430390
Epoch 16
Validation prc-auc = 0.306806
Epoch 17
Validation prc-auc = 0.178165
Epoch 18
Validation prc-auc = 0.303683
Epoch 19
Loss = 6.7581e-01, PNorm = 33.4505, GNorm = 5.3249, lr_0 = 9.8045e-04
Validation prc-auc = 0.347795
Epoch 20
Validation prc-auc = 0.287048
Epoch 21
Validation prc-auc = 0.309948
Epoch 22
Validation prc-auc = 0.303691
Epoch 23
Validation prc-auc = 0.361505
Epoch 24
Loss = 7.0754e-01, PNorm = 33.5626, GNorm = 10.6471, lr_0 = 9.7207e-04
Validation prc-auc = 0.428714
Epoch 25
Validation prc-auc = 0.443601
Epoch 26
Validation prc-auc = 0.456543
Epoch 27
Validation prc-auc = 0.498792
Epoch 28
Validation prc-auc = 0.436314
Epoch 29
Loss = 6.3551e-01, PNorm = 33.6623, GNorm = 3.1116, lr_0 = 9.6376e-04
Validation prc-auc = 0.388173
Epoch 30
Validation prc-auc = 0.387326
Epoch 31
Validation prc-auc = 0.429718
Epoch 32
Validation prc-auc = 0.430663
Epoch 33
Validation prc-auc = 0.406038
Epoch 34
Loss = 6.0300e-01, PNorm = 33.7451, GNorm = 3.7213, lr_0 = 9.5552e-04
Validation prc-auc = 0.396196
Epoch 35
Validation prc-auc = 0.277968
Epoch 36
Validation prc-auc = 0.326636
Epoch 37
Validation prc-auc = 0.372000
Epoch 38
Validation prc-auc = 0.411713
Epoch 39
Loss = 6.6861e-01, PNorm = 33.8404, GNorm = 10.8782, lr_0 = 9.4735e-04
Validation prc-auc = 0.311816
Epoch 40
Validation prc-auc = 0.312183
Epoch 41
Validation prc-auc = 0.304975
Epoch 42
Validation prc-auc = 0.280852
Epoch 43
Validation prc-auc = 0.279056
Epoch 44
Loss = 6.0080e-01, PNorm = 33.9437, GNorm = 1.8576, lr_0 = 9.3925e-04
Validation prc-auc = 0.250811
Epoch 45
Validation prc-auc = 0.256763
Epoch 46
Validation prc-auc = 0.339705
Epoch 47
Validation prc-auc = 0.286305
Epoch 48
Validation prc-auc = 0.300355
Epoch 49
Loss = 5.8935e-01, PNorm = 34.0239, GNorm = 5.3450, lr_0 = 9.3122e-04
Validation prc-auc = 0.292827
Epoch 50
Validation prc-auc = 0.267725
Epoch 51
Validation prc-auc = 0.273023
Epoch 52
Validation prc-auc = 0.292197
Epoch 53
Validation prc-auc = 0.301443
Epoch 54
Loss = 5.8490e-01, PNorm = 34.1420, GNorm = 5.0781, lr_0 = 9.2326e-04
Validation prc-auc = 0.376137
Epoch 55
Validation prc-auc = 0.423071
Epoch 56
Validation prc-auc = 0.324021
Epoch 57
Validation prc-auc = 0.294181
Epoch 58
Validation prc-auc = 0.305081
Epoch 59
Loss = 5.4008e-01, PNorm = 34.2359, GNorm = 3.1326, lr_0 = 9.1537e-04
Validation prc-auc = 0.329829
Epoch 60
Validation prc-auc = 0.375451
Epoch 61
Validation prc-auc = 0.376032
Epoch 62
Validation prc-auc = 0.374232
Epoch 63
Validation prc-auc = 0.384834
Epoch 64
Loss = 4.9748e-01, PNorm = 34.3264, GNorm = 5.4202, lr_0 = 9.0754e-04
Validation prc-auc = 0.331258
Epoch 65
Validation prc-auc = 0.303348
Epoch 66
Validation prc-auc = 0.292255
Epoch 67
Validation prc-auc = 0.307675
Epoch 68
Validation prc-auc = 0.289329
Epoch 69
Loss = 6.0490e-01, PNorm = 34.4154, GNorm = 4.8366, lr_0 = 8.9978e-04
Validation prc-auc = 0.329011
Epoch 70
Validation prc-auc = 0.368331
Epoch 71
Validation prc-auc = 0.407451
Epoch 72
Validation prc-auc = 0.398802
Epoch 73
Validation prc-auc = 0.396815
Epoch 74
Loss = 5.4204e-01, PNorm = 34.5062, GNorm = 2.8979, lr_0 = 8.9209e-04
Validation prc-auc = 0.381284
Epoch 75
Validation prc-auc = 0.359206
Epoch 76
Validation prc-auc = 0.308741
Epoch 77
Validation prc-auc = 0.340019
Epoch 78
Validation prc-auc = 0.190267
Epoch 79
Loss = 5.6852e-01, PNorm = 34.5950, GNorm = 1.6820, lr_0 = 8.8447e-04
Validation prc-auc = 0.292164
Epoch 80
Validation prc-auc = 0.339215
Epoch 81
Validation prc-auc = 0.414292
Epoch 82
Validation prc-auc = 0.492294
Epoch 83
Validation prc-auc = 0.440300
Epoch 84
Loss = 5.8256e-01, PNorm = 34.7249, GNorm = 2.9541, lr_0 = 8.7691e-04
Validation prc-auc = 0.437576
Epoch 85
Validation prc-auc = 0.446542
Epoch 86
Validation prc-auc = 0.363422
Epoch 87
Validation prc-auc = 0.304881
Epoch 88
Validation prc-auc = 0.240723
Epoch 89
Loss = 5.8743e-01, PNorm = 34.8246, GNorm = 1.6100, lr_0 = 8.6941e-04
Validation prc-auc = 0.214519
Epoch 90
Validation prc-auc = 0.268623
Epoch 91
Validation prc-auc = 0.337993
Epoch 92
Validation prc-auc = 0.437507
Epoch 93
Validation prc-auc = 0.428969
Epoch 94
Loss = 7.3816e-01, PNorm = 34.9827, GNorm = 2.0461, lr_0 = 8.6198e-04
Validation prc-auc = 0.472068
Epoch 95
Validation prc-auc = 0.475600
Epoch 96
Validation prc-auc = 0.371615
Epoch 97
Validation prc-auc = 0.315318
Epoch 98
Validation prc-auc = 0.287026
Epoch 99
Loss = 5.8179e-01, PNorm = 35.0717, GNorm = 1.3696, lr_0 = 8.5461e-04
Validation prc-auc = 0.309739
Epoch 100
Validation prc-auc = 0.273280
Epoch 101
Validation prc-auc = 0.249537
Epoch 102
Validation prc-auc = 0.245898
Epoch 103
Validation prc-auc = 0.269262
Epoch 104
Loss = 5.5758e-01, PNorm = 35.1860, GNorm = 2.3034, lr_0 = 8.4730e-04
Validation prc-auc = 0.333254
Epoch 105
Validation prc-auc = 0.323756
Epoch 106
Validation prc-auc = 0.315352
Epoch 107
Validation prc-auc = 0.317920
Epoch 108
Validation prc-auc = 0.331329
Epoch 109
Loss = 5.7312e-01, PNorm = 35.2773, GNorm = 1.1741, lr_0 = 8.4006e-04
Validation prc-auc = 0.318767
Epoch 110
Validation prc-auc = 0.269688
Epoch 111
Validation prc-auc = 0.240717
Epoch 112
Validation prc-auc = 0.242433
Epoch 113
Validation prc-auc = 0.265972
Epoch 114
Loss = 5.6998e-01, PNorm = 35.3696, GNorm = 1.4715, lr_0 = 8.3288e-04
Validation prc-auc = 0.273539
Epoch 115
Validation prc-auc = 0.269764
Epoch 116
Validation prc-auc = 0.287231
Epoch 117
Validation prc-auc = 0.307881
Epoch 118
Validation prc-auc = 0.315583
Epoch 119
Loss = 5.7337e-01, PNorm = 35.4875, GNorm = 2.3073, lr_0 = 8.2576e-04
Validation prc-auc = 0.315296
Epoch 120
Validation prc-auc = 0.302030
Epoch 121
Validation prc-auc = 0.296841
Epoch 122
Validation prc-auc = 0.284099
Epoch 123
Validation prc-auc = 0.251803
Epoch 124
Loss = 5.4324e-01, PNorm = 35.5973, GNorm = 1.5682, lr_0 = 8.1870e-04
Validation prc-auc = 0.237796
Epoch 125
Validation prc-auc = 0.243493
Epoch 126
Validation prc-auc = 0.267643
Epoch 127
Validation prc-auc = 0.268969
Epoch 128
Validation prc-auc = 0.267074
Epoch 129
Loss = 5.6022e-01, PNorm = 35.7712, GNorm = 1.5439, lr_0 = 8.1170e-04
Validation prc-auc = 0.260615
Epoch 130
Validation prc-auc = 0.241755
Epoch 131
Validation prc-auc = 0.245412
Epoch 132
Validation prc-auc = 0.257589
Epoch 133
Validation prc-auc = 0.257995
Epoch 134
Loss = 5.1034e-01, PNorm = 35.8983, GNorm = 1.1756, lr_0 = 8.0476e-04
Validation prc-auc = 0.264839
Epoch 135
Validation prc-auc = 0.272488
Epoch 136
Validation prc-auc = 0.300006
Epoch 137
Validation prc-auc = 0.297683
Epoch 138
Validation prc-auc = 0.304556
Epoch 139
Loss = 5.1095e-01, PNorm = 36.0012, GNorm = 1.4615, lr_0 = 7.9788e-04
Validation prc-auc = 0.314173
Epoch 140
Validation prc-auc = 0.273568
Epoch 141
Validation prc-auc = 0.254908
Epoch 142
Validation prc-auc = 0.242974
Epoch 143
Validation prc-auc = 0.243229
Epoch 144
Loss = 5.0505e-01, PNorm = 36.1068, GNorm = 1.2625, lr_0 = 7.9106e-04
Validation prc-auc = 0.265945
Epoch 145
Validation prc-auc = 0.277336
Epoch 146
Validation prc-auc = 0.283181
Epoch 147
Validation prc-auc = 0.290161
Epoch 148
Validation prc-auc = 0.297087
Epoch 149
Loss = 5.3718e-01, PNorm = 36.2170, GNorm = 1.2236, lr_0 = 7.8430e-04
Validation prc-auc = 0.308259
Epoch 150
Validation prc-auc = 0.298228
Epoch 151
Validation prc-auc = 0.251173
Epoch 152
Validation prc-auc = 0.240306
Epoch 153
Validation prc-auc = 0.250901
Epoch 154
Loss = 4.6535e-01, PNorm = 36.3099, GNorm = 1.1246, lr_0 = 7.7759e-04
Validation prc-auc = 0.266889
Epoch 155
Validation prc-auc = 0.277428
Epoch 156
Validation prc-auc = 0.279705
Epoch 157
Validation prc-auc = 0.284310
Epoch 158
Validation prc-auc = 0.260729
Epoch 159
Loss = 5.8169e-01, PNorm = 36.4075, GNorm = 1.6368, lr_0 = 7.7095e-04
Validation prc-auc = 0.251930
Epoch 160
Validation prc-auc = 0.251878
Epoch 161
Validation prc-auc = 0.262224
Epoch 162
Validation prc-auc = 0.254570
Epoch 163
Validation prc-auc = 0.239054
Epoch 164
Loss = 5.5429e-01, PNorm = 36.5009, GNorm = 3.0229, lr_0 = 7.6436e-04
Validation prc-auc = 0.244220
Epoch 165
Validation prc-auc = 0.272808
Epoch 166
Validation prc-auc = 0.298715
Epoch 167
Validation prc-auc = 0.295696
Epoch 168
Validation prc-auc = 0.278139
Epoch 169
Loss = 5.0303e-01, PNorm = 36.5899, GNorm = 1.4591, lr_0 = 7.5782e-04
Validation prc-auc = 0.258620
Epoch 170
Validation prc-auc = 0.270315
Epoch 171
Validation prc-auc = 0.252523
Epoch 172
Validation prc-auc = 0.252244
Epoch 173
Validation prc-auc = 0.258674
Epoch 174
Loss = 5.5272e-01, PNorm = 36.6912, GNorm = 1.7774, lr_0 = 7.5134e-04
Validation prc-auc = 0.267661
Epoch 175
Validation prc-auc = 0.267986
Epoch 176
Validation prc-auc = 0.271162
Epoch 177
Validation prc-auc = 0.265923
Epoch 178
Validation prc-auc = 0.287568
Epoch 179
Loss = 5.2524e-01, PNorm = 36.8170, GNorm = 1.3037, lr_0 = 7.4492e-04
Validation prc-auc = 0.270789
Epoch 180
Validation prc-auc = 0.265751
Epoch 181
Validation prc-auc = 0.250523
Epoch 182
Validation prc-auc = 0.250570
Epoch 183
Validation prc-auc = 0.250078
Epoch 184
Loss = 5.2092e-01, PNorm = 36.9354, GNorm = 1.3706, lr_0 = 7.3855e-04
Validation prc-auc = 0.270221
Epoch 185
Validation prc-auc = 0.300846
Epoch 186
Validation prc-auc = 0.289753
Epoch 187
Validation prc-auc = 0.305164
Epoch 188
Validation prc-auc = 0.287983
Epoch 189
Loss = 5.2472e-01, PNorm = 37.0583, GNorm = 1.0705, lr_0 = 7.3224e-04
Validation prc-auc = 0.262109
Epoch 190
Validation prc-auc = 0.248751
Epoch 191
Validation prc-auc = 0.253657
Epoch 192
Validation prc-auc = 0.299410
Epoch 193
Validation prc-auc = 0.313967
Epoch 194
Loss = 4.8955e-01, PNorm = 37.2028, GNorm = 1.3430, lr_0 = 7.2598e-04
Validation prc-auc = 0.279849
Epoch 195
Validation prc-auc = 0.244648
Epoch 196
Validation prc-auc = 0.240065
Epoch 197
Validation prc-auc = 0.248247
Epoch 198
Validation prc-auc = 0.271387
Epoch 199
Loss = 5.3276e-01, PNorm = 37.3442, GNorm = 1.2145, lr_0 = 7.1977e-04
Validation prc-auc = 0.316532
Epoch 200
Validation prc-auc = 0.305457
Epoch 201
Validation prc-auc = 0.290612
Epoch 202
Validation prc-auc = 0.278031
Epoch 203
Validation prc-auc = 0.271922
Epoch 204
Loss = 4.9251e-01, PNorm = 37.4544, GNorm = 2.5167, lr_0 = 7.1362e-04
Validation prc-auc = 0.285675
Epoch 205
Validation prc-auc = 0.287003
Epoch 206
Validation prc-auc = 0.278367
Epoch 207
Validation prc-auc = 0.276573
Epoch 208
Validation prc-auc = 0.272239
Epoch 209
Loss = 4.9956e-01, PNorm = 37.5465, GNorm = 1.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.270217
Epoch 210
Validation prc-auc = 0.274709
Epoch 211
Validation prc-auc = 0.280921
Epoch 212
Validation prc-auc = 0.277947
Epoch 213
Validation prc-auc = 0.291560
Epoch 214
Loss = 4.9116e-01, PNorm = 37.6344, GNorm = 1.8647, lr_0 = 7.0147e-04
Validation prc-auc = 0.306850
Epoch 215
Validation prc-auc = 0.298458
Epoch 216
Validation prc-auc = 0.289146
Epoch 217
Validation prc-auc = 0.273864
Epoch 218
Validation prc-auc = 0.251841
Epoch 219
Loss = 5.1313e-01, PNorm = 37.7039, GNorm = 1.2640, lr_0 = 6.9548e-04
Validation prc-auc = 0.245014
Epoch 220
Validation prc-auc = 0.247674
Epoch 221
Validation prc-auc = 0.270657
Epoch 222
Validation prc-auc = 0.289105
Epoch 223
Validation prc-auc = 0.278392
Epoch 224
Loss = 5.7916e-01, PNorm = 37.7945, GNorm = 2.4843, lr_0 = 6.8953e-04
Validation prc-auc = 0.277524
Epoch 225
Validation prc-auc = 0.280330
Epoch 226
Validation prc-auc = 0.293789
Epoch 227
Validation prc-auc = 0.269829
Epoch 228
Validation prc-auc = 0.261180
Epoch 229
Loss = 5.0107e-01, PNorm = 37.8902, GNorm = 1.1228, lr_0 = 6.8364e-04
Validation prc-auc = 0.256145
Epoch 230
Validation prc-auc = 0.255922
Epoch 231
Validation prc-auc = 0.278283
Epoch 232
Validation prc-auc = 0.270279
Epoch 233
Validation prc-auc = 0.259122
Epoch 234
Loss = 5.2714e-01, PNorm = 37.9992, GNorm = 1.1626, lr_0 = 6.7779e-04
Validation prc-auc = 0.256001
Epoch 235
Validation prc-auc = 0.289078
Epoch 236
Validation prc-auc = 0.296574
Epoch 237
Validation prc-auc = 0.270435
Epoch 238
Validation prc-auc = 0.263158
Epoch 239
Loss = 5.1560e-01, PNorm = 38.0913, GNorm = 0.9757, lr_0 = 6.7200e-04
Validation prc-auc = 0.263036
Epoch 240
Validation prc-auc = 0.270147
Epoch 241
Validation prc-auc = 0.296223
Epoch 242
Validation prc-auc = 0.301777
Epoch 243
Validation prc-auc = 0.305033
Epoch 244
Loss = 4.9605e-01, PNorm = 38.1926, GNorm = 1.1382, lr_0 = 6.6625e-04
Validation prc-auc = 0.313360
Epoch 245
Validation prc-auc = 0.332664
Epoch 246
Validation prc-auc = 0.330617
Epoch 247
Validation prc-auc = 0.305343
Epoch 248
Validation prc-auc = 0.306867
Epoch 249
Loss = 5.0049e-01, PNorm = 38.2726, GNorm = 1.1215, lr_0 = 6.6056e-04
Validation prc-auc = 0.296301
Epoch 250
Validation prc-auc = 0.290549
Epoch 251
Validation prc-auc = 0.286689
Epoch 252
Validation prc-auc = 0.285872
Epoch 253
Validation prc-auc = 0.275425
Epoch 254
Loss = 4.7154e-01, PNorm = 38.3458, GNorm = 1.1635, lr_0 = 6.5491e-04
Validation prc-auc = 0.283135
Epoch 255
Validation prc-auc = 0.274015
Epoch 256
Validation prc-auc = 0.270643
Epoch 257
Validation prc-auc = 0.267534
Epoch 258
Validation prc-auc = 0.272715
Epoch 259
Loss = 5.2477e-01, PNorm = 38.4466, GNorm = 1.0384, lr_0 = 6.4931e-04
Validation prc-auc = 0.296362
Epoch 260
Validation prc-auc = 0.311975
Epoch 261
Validation prc-auc = 0.329323
Epoch 262
Validation prc-auc = 0.323096
Epoch 263
Validation prc-auc = 0.330905
Epoch 264
Loss = 5.7005e-01, PNorm = 38.5516, GNorm = 1.4248, lr_0 = 6.4376e-04
Validation prc-auc = 0.343590
Epoch 265
Validation prc-auc = 0.342294
Epoch 266
Validation prc-auc = 0.319917
Epoch 267
Validation prc-auc = 0.270241
Epoch 268
Validation prc-auc = 0.263018
Epoch 269
Loss = 5.2346e-01, PNorm = 38.6424, GNorm = 2.0656, lr_0 = 6.3826e-04
Validation prc-auc = 0.269354
Epoch 270
Validation prc-auc = 0.284660
Epoch 271
Validation prc-auc = 0.304078
Epoch 272
Validation prc-auc = 0.287466
Epoch 273
Validation prc-auc = 0.284547
Epoch 274
Loss = 5.1269e-01, PNorm = 38.7521, GNorm = 1.7661, lr_0 = 6.3280e-04
Validation prc-auc = 0.263554
Epoch 275
Validation prc-auc = 0.263437
Epoch 276
Validation prc-auc = 0.263194
Epoch 277
Validation prc-auc = 0.258584
Epoch 278
Validation prc-auc = 0.282959
Epoch 279
Loss = 4.9127e-01, PNorm = 38.8686, GNorm = 1.0325, lr_0 = 6.2739e-04
Validation prc-auc = 0.293425
Epoch 280
Validation prc-auc = 0.295867
Epoch 281
Validation prc-auc = 0.293722
Epoch 282
Validation prc-auc = 0.286170
Epoch 283
Validation prc-auc = 0.282798
Epoch 284
Loss = 5.1776e-01, PNorm = 38.9598, GNorm = 1.2792, lr_0 = 6.2203e-04
Validation prc-auc = 0.263357
Epoch 285
Validation prc-auc = 0.260099
Epoch 286
Validation prc-auc = 0.182685
Epoch 287
Validation prc-auc = 0.189415
Epoch 288
Validation prc-auc = 0.271694
Epoch 289
Loss = 4.6860e-01, PNorm = 39.0894, GNorm = 1.0480, lr_0 = 6.1671e-04
Validation prc-auc = 0.263267
Epoch 290
Validation prc-auc = 0.262070
Epoch 291
Validation prc-auc = 0.265989
Epoch 292
Validation prc-auc = 0.274224
Epoch 293
Validation prc-auc = 0.281883
Epoch 294
Loss = 5.6222e-01, PNorm = 39.2047, GNorm = 1.0955, lr_0 = 6.1144e-04
Validation prc-auc = 0.262312
Epoch 295
Validation prc-auc = 0.262399
Epoch 296
Validation prc-auc = 0.243802
Epoch 297
Validation prc-auc = 0.258799
Epoch 298
Validation prc-auc = 0.262588
Epoch 299
Loss = 4.8743e-01, PNorm = 39.3283, GNorm = 0.9608, lr_0 = 6.0621e-04
Validation prc-auc = 0.274954
Model 0 best validation prc-auc = 0.505606 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.427474
Ensemble test prc-auc = 0.427474
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.2, inplace=False)
    (1): Linear(in_features=1100, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.2, inplace=False)
    (4): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,212,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.456557
Epoch 1
Validation prc-auc = 0.459790
Epoch 2
Validation prc-auc = 0.460231
Epoch 3
Validation prc-auc = 0.460391
Epoch 4
Loss = 7.5118e-01, PNorm = 33.2255, GNorm = 3.6942, lr_0 = 6.5000e-04
Validation prc-auc = 0.489895
Epoch 5
Validation prc-auc = 0.460658
Epoch 6
Validation prc-auc = 0.461002
Epoch 7
Validation prc-auc = 0.367813
Epoch 8
Validation prc-auc = 0.301685
Epoch 9
Loss = 6.7786e-01, PNorm = 33.2711, GNorm = 2.3928, lr_0 = 9.9743e-04
Validation prc-auc = 0.300672
Epoch 10
Validation prc-auc = 0.476283
Epoch 11
Validation prc-auc = 0.446956
Epoch 12
Validation prc-auc = 0.500815
Epoch 13
Validation prc-auc = 0.469583
Epoch 14
Loss = 7.0908e-01, PNorm = 33.3589, GNorm = 8.5263, lr_0 = 9.8890e-04
Validation prc-auc = 0.442580
Epoch 15
Validation prc-auc = 0.482053
Epoch 16
Validation prc-auc = 0.415444
Epoch 17
Validation prc-auc = 0.292584
Epoch 18
Validation prc-auc = 0.292937
Epoch 19
Loss = 6.9466e-01, PNorm = 33.4508, GNorm = 11.6490, lr_0 = 9.8045e-04
Validation prc-auc = 0.292194
Epoch 20
Validation prc-auc = 0.288707
Epoch 21
Validation prc-auc = 0.322676
Epoch 22
Validation prc-auc = 0.304310
Epoch 23
Validation prc-auc = 0.305659
Epoch 24
Loss = 6.3181e-01, PNorm = 33.5654, GNorm = 10.3208, lr_0 = 9.7207e-04
Validation prc-auc = 0.445590
Epoch 25
Validation prc-auc = 0.500304
Epoch 26
Validation prc-auc = 0.444958
Epoch 27
Validation prc-auc = 0.449561
Epoch 28
Validation prc-auc = 0.468799
Epoch 29
Loss = 6.3189e-01, PNorm = 33.6432, GNorm = 3.3289, lr_0 = 9.6376e-04
Validation prc-auc = 0.394406
Epoch 30
Validation prc-auc = 0.292235
Epoch 31
Validation prc-auc = 0.313957
Epoch 32
Validation prc-auc = 0.320365
Epoch 33
Validation prc-auc = 0.297202
Epoch 34
Loss = 6.5073e-01, PNorm = 33.7173, GNorm = 4.9496, lr_0 = 9.5552e-04
Validation prc-auc = 0.376428
Epoch 35
Validation prc-auc = 0.426661
Epoch 36
Validation prc-auc = 0.440219
Epoch 37
Validation prc-auc = 0.393448
Epoch 38
Validation prc-auc = 0.365518
Epoch 39
Loss = 7.3277e-01, PNorm = 33.7964, GNorm = 8.6506, lr_0 = 9.4735e-04
Validation prc-auc = 0.302038
Epoch 40
Validation prc-auc = 0.291223
Epoch 41
Validation prc-auc = 0.326114
Epoch 42
Validation prc-auc = 0.384878
Epoch 43
Validation prc-auc = 0.297729
Epoch 44
Loss = 7.4108e-01, PNorm = 33.9041, GNorm = 8.5943, lr_0 = 9.3925e-04
Validation prc-auc = 0.291914
Epoch 45
Validation prc-auc = 0.269773
Epoch 46
Validation prc-auc = 0.308823
Epoch 47
Validation prc-auc = 0.298819
Epoch 48
Validation prc-auc = 0.383431
Epoch 49
Loss = 6.1455e-01, PNorm = 34.0209, GNorm = 2.5718, lr_0 = 9.3122e-04
Validation prc-auc = 0.437151
Epoch 50
Validation prc-auc = 0.460584
Epoch 51
Validation prc-auc = 0.448288
Epoch 52
Validation prc-auc = 0.453759
Epoch 53
Validation prc-auc = 0.405304
Epoch 54
Loss = 5.3139e-01, PNorm = 34.1059, GNorm = 3.3824, lr_0 = 9.2326e-04
Validation prc-auc = 0.365484
Epoch 55
Validation prc-auc = 0.319542
Epoch 56
Validation prc-auc = 0.307506
Epoch 57
Validation prc-auc = 0.300343
Epoch 58
Validation prc-auc = 0.322680
Epoch 59
Loss = 5.4613e-01, PNorm = 34.1868, GNorm = 4.5883, lr_0 = 9.1537e-04
Validation prc-auc = 0.327396
Epoch 60
Validation prc-auc = 0.309495
Epoch 61
Validation prc-auc = 0.308338
Epoch 62
Validation prc-auc = 0.327453
Epoch 63
Validation prc-auc = 0.354416
Epoch 64
Loss = 5.5905e-01, PNorm = 34.2922, GNorm = 2.2381, lr_0 = 9.0754e-04
Validation prc-auc = 0.316486
Epoch 65
Validation prc-auc = 0.289110
Epoch 66
Validation prc-auc = 0.291387
Epoch 67
Validation prc-auc = 0.327404
Epoch 68
Validation prc-auc = 0.313758
Epoch 69
Loss = 5.1118e-01, PNorm = 34.4103, GNorm = 4.4833, lr_0 = 8.9978e-04
Validation prc-auc = 0.331919
Epoch 70
Validation prc-auc = 0.372983
Epoch 71
Validation prc-auc = 0.383047
Epoch 72
Validation prc-auc = 0.366684
Epoch 73
Validation prc-auc = 0.394401
Epoch 74
Loss = 4.7944e-01, PNorm = 34.5187, GNorm = 1.7289, lr_0 = 8.9209e-04
Validation prc-auc = 0.456371
Epoch 75
Validation prc-auc = 0.445561
Epoch 76
Validation prc-auc = 0.316634
Epoch 77
Validation prc-auc = 0.296617
Epoch 78
Validation prc-auc = 0.241806
Epoch 79
Loss = 5.9682e-01, PNorm = 34.5867, GNorm = 2.4298, lr_0 = 8.8447e-04
Validation prc-auc = 0.239348
Epoch 80
Validation prc-auc = 0.254708
Epoch 81
Validation prc-auc = 0.369258
Epoch 82
Validation prc-auc = 0.365444
Epoch 83
Validation prc-auc = 0.392875
Epoch 84
Loss = 6.6722e-01, PNorm = 34.6961, GNorm = 4.4848, lr_0 = 8.7691e-04
Validation prc-auc = 0.312990
Epoch 85
Validation prc-auc = 0.328208
Epoch 86
Validation prc-auc = 0.259422
Epoch 87
Validation prc-auc = 0.237510
Epoch 88
Validation prc-auc = 0.243740
Epoch 89
Loss = 5.5867e-01, PNorm = 34.8188, GNorm = 2.4327, lr_0 = 8.6941e-04
Validation prc-auc = 0.320474
Epoch 90
Validation prc-auc = 0.352920
Epoch 91
Validation prc-auc = 0.401433
Epoch 92
Validation prc-auc = 0.362272
Epoch 93
Validation prc-auc = 0.311527
Epoch 94
Loss = 5.2005e-01, PNorm = 34.9302, GNorm = 1.9525, lr_0 = 8.6198e-04
Validation prc-auc = 0.325251
Epoch 95
Validation prc-auc = 0.277701
Epoch 96
Validation prc-auc = 0.245785
Epoch 97
Validation prc-auc = 0.240101
Epoch 98
Validation prc-auc = 0.240816
Epoch 99
Loss = 5.6259e-01, PNorm = 35.0201, GNorm = 2.1038, lr_0 = 8.5461e-04
Validation prc-auc = 0.244295
Epoch 100
Validation prc-auc = 0.248625
Epoch 101
Validation prc-auc = 0.245562
Epoch 102
Validation prc-auc = 0.239352
Epoch 103
Validation prc-auc = 0.241390
Epoch 104
Loss = 5.3664e-01, PNorm = 35.1298, GNorm = 1.3019, lr_0 = 8.4730e-04
Validation prc-auc = 0.283346
Epoch 105
Validation prc-auc = 0.301374
Epoch 106
Validation prc-auc = 0.262380
Epoch 107
Validation prc-auc = 0.247057
Epoch 108
Validation prc-auc = 0.254169
Epoch 109
Loss = 5.7158e-01, PNorm = 35.2296, GNorm = 1.6857, lr_0 = 8.4006e-04
Validation prc-auc = 0.253760
Epoch 110
Validation prc-auc = 0.243704
Epoch 111
Validation prc-auc = 0.246333
Epoch 112
Validation prc-auc = 0.241664
Epoch 113
Validation prc-auc = 0.267699
Epoch 114
Loss = 5.3184e-01, PNorm = 35.3295, GNorm = 1.6949, lr_0 = 8.3288e-04
Validation prc-auc = 0.278717
Epoch 115
Validation prc-auc = 0.268684
Epoch 116
Validation prc-auc = 0.245606
Epoch 117
Validation prc-auc = 0.251266
Epoch 118
Validation prc-auc = 0.264477
Epoch 119
Loss = 5.5193e-01, PNorm = 35.4184, GNorm = 2.8007, lr_0 = 8.2576e-04
Validation prc-auc = 0.281023
Epoch 120
Validation prc-auc = 0.256667
Epoch 121
Validation prc-auc = 0.255586
Epoch 122
Validation prc-auc = 0.275341
Epoch 123
Validation prc-auc = 0.276485
Epoch 124
Loss = 5.1522e-01, PNorm = 35.5064, GNorm = 1.2181, lr_0 = 8.1870e-04
Validation prc-auc = 0.266899
Epoch 125
Validation prc-auc = 0.276384
Epoch 126
Validation prc-auc = 0.274011
Epoch 127
Validation prc-auc = 0.276023
Epoch 128
Validation prc-auc = 0.263794
Epoch 129
Loss = 5.0931e-01, PNorm = 35.5969, GNorm = 1.2267, lr_0 = 8.1170e-04
Validation prc-auc = 0.260349
Epoch 130
Validation prc-auc = 0.265016
Epoch 131
Validation prc-auc = 0.294024
Epoch 132
Validation prc-auc = 0.308402
Epoch 133
Validation prc-auc = 0.307265
Epoch 134
Loss = 5.6200e-01, PNorm = 35.6730, GNorm = 1.6127, lr_0 = 8.0476e-04
Validation prc-auc = 0.315630
Epoch 135
Validation prc-auc = 0.327934
Epoch 136
Validation prc-auc = 0.332728
Epoch 137
Validation prc-auc = 0.321600
Epoch 138
Validation prc-auc = 0.288424
Epoch 139
Loss = 4.7964e-01, PNorm = 35.7333, GNorm = 1.1070, lr_0 = 7.9788e-04
Validation prc-auc = 0.294413
Epoch 140
Validation prc-auc = 0.283692
Epoch 141
Validation prc-auc = 0.275194
Epoch 142
Validation prc-auc = 0.261364
Epoch 143
Validation prc-auc = 0.251234
Epoch 144
Loss = 5.5516e-01, PNorm = 35.8166, GNorm = 1.1195, lr_0 = 7.9106e-04
Validation prc-auc = 0.286812
Epoch 145
Validation prc-auc = 0.308685
Epoch 146
Validation prc-auc = 0.321263
Epoch 147
Validation prc-auc = 0.331974
Epoch 148
Validation prc-auc = 0.307940
Epoch 149
Loss = 5.2955e-01, PNorm = 35.9187, GNorm = 1.4927, lr_0 = 7.8430e-04
Validation prc-auc = 0.282070
Epoch 150
Validation prc-auc = 0.269813
Epoch 151
Validation prc-auc = 0.201682
Epoch 152
Validation prc-auc = 0.197634
Epoch 153
Validation prc-auc = 0.257119
Epoch 154
Loss = 5.2837e-01, PNorm = 36.0477, GNorm = 2.6329, lr_0 = 7.7759e-04
Validation prc-auc = 0.283663
Epoch 155
Validation prc-auc = 0.353209
Epoch 156
Validation prc-auc = 0.355595
Epoch 157
Validation prc-auc = 0.341471
Epoch 158
Validation prc-auc = 0.321055
Epoch 159
Loss = 5.3933e-01, PNorm = 36.1726, GNorm = 1.4387, lr_0 = 7.7095e-04
Validation prc-auc = 0.290469
Epoch 160
Validation prc-auc = 0.287628
Epoch 161
Validation prc-auc = 0.258615
Epoch 162
Validation prc-auc = 0.260137
Epoch 163
Validation prc-auc = 0.272170
Epoch 164
Loss = 5.2421e-01, PNorm = 36.2864, GNorm = 1.5076, lr_0 = 7.6436e-04
Validation prc-auc = 0.304728
Epoch 165
Validation prc-auc = 0.331503
Epoch 166
Validation prc-auc = 0.278692
Epoch 167
Validation prc-auc = 0.242769
Epoch 168
Validation prc-auc = 0.261286
Epoch 169
Loss = 5.0783e-01, PNorm = 36.3978, GNorm = 1.1453, lr_0 = 7.5782e-04
Validation prc-auc = 0.322569
Epoch 170
Validation prc-auc = 0.320383
Epoch 171
Validation prc-auc = 0.260695
Epoch 172
Validation prc-auc = 0.242849
Epoch 173
Validation prc-auc = 0.250270
Epoch 174
Loss = 5.7612e-01, PNorm = 36.5073, GNorm = 1.9280, lr_0 = 7.5134e-04
Validation prc-auc = 0.243281
Epoch 175
Validation prc-auc = 0.292214
Epoch 176
Validation prc-auc = 0.297686
Epoch 177
Validation prc-auc = 0.315556
Epoch 178
Validation prc-auc = 0.324454
Epoch 179
Loss = 5.9443e-01, PNorm = 36.6400, GNorm = 2.1024, lr_0 = 7.4492e-04
Validation prc-auc = 0.327781
Epoch 180
Validation prc-auc = 0.275556
Epoch 181
Validation prc-auc = 0.260047
Epoch 182
Validation prc-auc = 0.283924
Epoch 183
Validation prc-auc = 0.321188
Epoch 184
Loss = 5.6691e-01, PNorm = 36.7602, GNorm = 1.5494, lr_0 = 7.3855e-04
Validation prc-auc = 0.299515
Epoch 185
Validation prc-auc = 0.295163
Epoch 186
Validation prc-auc = 0.313435
Epoch 187
Validation prc-auc = 0.322989
Epoch 188
Validation prc-auc = 0.301308
Epoch 189
Loss = 4.6894e-01, PNorm = 36.8662, GNorm = 2.3029, lr_0 = 7.3224e-04
Validation prc-auc = 0.299508
Epoch 190
Validation prc-auc = 0.307277
Epoch 191
Validation prc-auc = 0.307416
Epoch 192
Validation prc-auc = 0.315123
Epoch 193
Validation prc-auc = 0.331408
Epoch 194
Loss = 4.9357e-01, PNorm = 36.9592, GNorm = 2.5014, lr_0 = 7.2598e-04
Validation prc-auc = 0.294774
Epoch 195
Validation prc-auc = 0.261131
Epoch 196
Validation prc-auc = 0.254151
Epoch 197
Validation prc-auc = 0.273117
Epoch 198
Validation prc-auc = 0.312137
Epoch 199
Loss = 5.1122e-01, PNorm = 37.0735, GNorm = 1.5277, lr_0 = 7.1977e-04
Validation prc-auc = 0.326295
Epoch 200
Validation prc-auc = 0.322296
Epoch 201
Validation prc-auc = 0.323118
Epoch 202
Validation prc-auc = 0.323390
Epoch 203
Validation prc-auc = 0.335848
Epoch 204
Loss = 6.0052e-01, PNorm = 37.1689, GNorm = 1.1324, lr_0 = 7.1362e-04
Validation prc-auc = 0.358267
Epoch 205
Validation prc-auc = 0.302893
Epoch 206
Validation prc-auc = 0.263589
Epoch 207
Validation prc-auc = 0.248490
Epoch 208
Validation prc-auc = 0.255803
Epoch 209
Loss = 4.9831e-01, PNorm = 37.2614, GNorm = 2.0528, lr_0 = 7.0752e-04
Validation prc-auc = 0.298054
Epoch 210
Validation prc-auc = 0.331860
Epoch 211
Validation prc-auc = 0.322829
Epoch 212
Validation prc-auc = 0.294764
Epoch 213
Validation prc-auc = 0.265438
Epoch 214
Loss = 5.2281e-01, PNorm = 37.3596, GNorm = 1.2433, lr_0 = 7.0147e-04
Validation prc-auc = 0.256701
Epoch 215
Validation prc-auc = 0.269375
Epoch 216
Validation prc-auc = 0.263826
Epoch 217
Validation prc-auc = 0.264525
Epoch 218
Validation prc-auc = 0.256207
Epoch 219
Loss = 5.0751e-01, PNorm = 37.4599, GNorm = 1.5548, lr_0 = 6.9548e-04
Validation prc-auc = 0.276467
Epoch 220
Validation prc-auc = 0.312742
Epoch 221
Validation prc-auc = 0.348145
Epoch 222
Validation prc-auc = 0.338307
Epoch 223
Validation prc-auc = 0.299078
Epoch 224
Loss = 5.6158e-01, PNorm = 37.5473, GNorm = 1.4521, lr_0 = 6.8953e-04
Validation prc-auc = 0.244932
Epoch 225
Validation prc-auc = 0.204485
Epoch 226
Validation prc-auc = 0.151213
Epoch 227
Validation prc-auc = 0.272507
Epoch 228
Validation prc-auc = 0.275296
Epoch 229
Loss = 4.8616e-01, PNorm = 37.6671, GNorm = 1.6011, lr_0 = 6.8364e-04
Validation prc-auc = 0.279904
Epoch 230
Validation prc-auc = 0.320446
Epoch 231
Validation prc-auc = 0.330763
Epoch 232
Validation prc-auc = 0.354061
Epoch 233
Validation prc-auc = 0.335478
Epoch 234
Loss = 5.5696e-01, PNorm = 37.7621, GNorm = 1.3265, lr_0 = 6.7779e-04
Validation prc-auc = 0.287264
Epoch 235
Validation prc-auc = 0.254399
Epoch 236
Validation prc-auc = 0.259037
Epoch 237
Validation prc-auc = 0.264353
Epoch 238
Validation prc-auc = 0.271602
Epoch 239
Loss = 4.9705e-01, PNorm = 37.8444, GNorm = 1.2805, lr_0 = 6.7200e-04
Validation prc-auc = 0.302698
Epoch 240
Validation prc-auc = 0.323302
Epoch 241
Validation prc-auc = 0.318387
Epoch 242
Validation prc-auc = 0.312920
Epoch 243
Validation prc-auc = 0.288370
Epoch 244
Loss = 4.9250e-01, PNorm = 37.9153, GNorm = 1.2613, lr_0 = 6.6625e-04
Validation prc-auc = 0.263612
Epoch 245
Validation prc-auc = 0.252398
Epoch 246
Validation prc-auc = 0.264225
Epoch 247
Validation prc-auc = 0.285892
Epoch 248
Validation prc-auc = 0.292543
Epoch 249
Loss = 4.7775e-01, PNorm = 38.0061, GNorm = 2.2813, lr_0 = 6.6056e-04
Validation prc-auc = 0.307244
Epoch 250
Validation prc-auc = 0.297806
Epoch 251
Validation prc-auc = 0.275080
Epoch 252
Validation prc-auc = 0.264948
Epoch 253
Validation prc-auc = 0.262633
Epoch 254
Loss = 5.1958e-01, PNorm = 38.1112, GNorm = 1.3719, lr_0 = 6.5491e-04
Validation prc-auc = 0.265891
Epoch 255
Validation prc-auc = 0.276930
Epoch 256
Validation prc-auc = 0.289636
Epoch 257
Validation prc-auc = 0.276742
Epoch 258
Validation prc-auc = 0.294723
Epoch 259
Loss = 5.1552e-01, PNorm = 38.2337, GNorm = 1.4484, lr_0 = 6.4931e-04
Validation prc-auc = 0.318979
Epoch 260
Validation prc-auc = 0.338229
Epoch 261
Validation prc-auc = 0.307917
Epoch 262
Validation prc-auc = 0.268773
Epoch 263
Validation prc-auc = 0.264360
Epoch 264
Loss = 5.0254e-01, PNorm = 38.3283, GNorm = 2.0628, lr_0 = 6.4376e-04
Validation prc-auc = 0.256858
Epoch 265
Validation prc-auc = 0.292019
Epoch 266
Validation prc-auc = 0.307236
Epoch 267
Validation prc-auc = 0.316214
Epoch 268
Validation prc-auc = 0.319617
Epoch 269
Loss = 5.7266e-01, PNorm = 38.4317, GNorm = 1.7802, lr_0 = 6.3826e-04
Validation prc-auc = 0.319868
Epoch 270
Validation prc-auc = 0.309139
Epoch 271
Validation prc-auc = 0.302772
Epoch 272
Validation prc-auc = 0.276501
Epoch 273
Validation prc-auc = 0.249691
Epoch 274
Loss = 5.2804e-01, PNorm = 38.5272, GNorm = 1.7388, lr_0 = 6.3280e-04
Validation prc-auc = 0.241165
Epoch 275
Validation prc-auc = 0.257268
Epoch 276
Validation prc-auc = 0.288068
Epoch 277
Validation prc-auc = 0.323504
Epoch 278
Validation prc-auc = 0.322452
Epoch 279
Loss = 4.9163e-01, PNorm = 38.6313, GNorm = 1.3213, lr_0 = 6.2739e-04
Validation prc-auc = 0.283916
Epoch 280
Validation prc-auc = 0.254221
Epoch 281
Validation prc-auc = 0.249450
Epoch 282
Validation prc-auc = 0.267387
Epoch 283
Validation prc-auc = 0.262495
Epoch 284
Loss = 5.0388e-01, PNorm = 38.7166, GNorm = 2.6370, lr_0 = 6.2203e-04
Validation prc-auc = 0.285124
Epoch 285
Validation prc-auc = 0.260695
Epoch 286
Validation prc-auc = 0.280586
Epoch 287
Validation prc-auc = 0.295512
Epoch 288
Validation prc-auc = 0.344046
Epoch 289
Loss = 4.9398e-01, PNorm = 38.8073, GNorm = 2.1254, lr_0 = 6.1671e-04
Validation prc-auc = 0.342561
Epoch 290
Validation prc-auc = 0.332218
Epoch 291
Validation prc-auc = 0.318922
Epoch 292
Validation prc-auc = 0.292606
Epoch 293
Validation prc-auc = 0.275096
Epoch 294
Loss = 5.0011e-01, PNorm = 38.8726, GNorm = 1.5441, lr_0 = 6.1144e-04
Validation prc-auc = 0.278534
Epoch 295
Validation prc-auc = 0.278956
Epoch 296
Validation prc-auc = 0.274629
Epoch 297
Validation prc-auc = 0.282355
Epoch 298
Validation prc-auc = 0.295834
Epoch 299
Loss = 5.1927e-01, PNorm = 38.9551, GNorm = 1.9425, lr_0 = 6.0621e-04
Validation prc-auc = 0.292592
Model 0 best validation prc-auc = 0.500815 on epoch 12
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.414220
Ensemble test prc-auc = 0.414220
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.344576
	Seed 1 ==> test prc-auc = 0.427123
	Seed 2 ==> test prc-auc = 0.423353
	Seed 3 ==> test prc-auc = 0.387520
	Seed 4 ==> test prc-auc = 0.351275
	Seed 5 ==> test prc-auc = 0.428876
	Seed 6 ==> test prc-auc = 0.432454
	Seed 7 ==> test prc-auc = 0.443805
	Seed 8 ==> test prc-auc = 0.427474
	Seed 9 ==> test prc-auc = 0.414220
Overall test prc-auc = 0.408068 +/- 0.033159
Elapsed time = 0:03:11
